71777
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
17
17
9
9
9
9
9
9
9
9
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
10
11
11
12
13
14
14
14
15
15
15
16
16
16
18
18
19
19
21
22
22
24
26
26
26
28
29
30
30
31
31
32
21
23
16
17
17
20
20
20
28
29
17
18
25
27
19
25
36
25
27
37
17
20
33
21
22
23
24
24
23
34
35
27
28
29
30
31
32
38
32
39
40
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
2
1
1
2
2
1
1
1
1
16
3
17
20
33
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
6.4641
3
2.134
4.366
3.366
3
2
4
8.1962
4.732
4.732
6.4641
7.3301
4.732
5.5981
3
3.866
4.732
4.732
3
5.5981
3.866
3.866
5.5981
5.5981
6.4641
6.4641
7.3301
5.5981
7.3301
5.5981
6.4641
3
3.3291
6.135
4.1951
5.0611
7.8671
5.0611
6.4641
-2
0
-3.5
-4.366
-2.634
-6
-5
-5
4
4
-3
1
2.5
1
2.5
-4
-3.5
-2
0
-5
-1.5
-1.5
-0.5
-0.5
1.5
4
3
4.5
4.5
5.5
5.5
6
-3.38
-1.81
-0.19
1.31
2.81
5.81
5.81
6.62
3
8
8
8
8
8
8
8
8
8
8
8
8
16
18
18
19
19
21
22
26
26
28
29
30
31
3
21
22
23
24
24
23
28
29
30
31
32
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
677
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B31C0060000000000000000000000000000000000306000000000000000014000001F02100000000C0E81983831C682C00400880225525000820800252740088801066FC88C2633C5B79BC63928ECD53348E927B8C8008E00401001020008100080200204001020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluoro-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)anilino]-oxomethyl]-2,6-difluorobenzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2,5-bis(chloranyl)-4-[1,1,2,3,3,3-hexakis(fluoranyl)propoxy]phenyl]carbamoyl]-2,6-bis(fluoranyl)benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluoro-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PWPJGUXAGUPAHP-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
509.978423
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H8Cl2F8N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
511.150246
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
67.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
509.978423
32
1
0
1
0
0
0
0
1
5