59875039
1
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30
9
9
8
8
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
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16
14
14
15
30
15
6
7
17
18
11
15
19
9
10
12
13
14
12
20
13
21
22
23
24
25
26
16
27
28
29
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
6
5
15
11
19
2
1
1
5
255
1
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5
6
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3.732
4.732
2
3.732
3.732
2.866
3.732
3.732
2.866
4.5981
2
2.866
4.5981
3.732
2.866
2.732
3.9441
4.3426
2.866
2.3291
5.135
2.31
1.4631
1.69
2.3291
5.135
2.732
2.112
2.732
2
3.81
2.81
-3.19
-3.19
-1.19
-1.69
-0.19
1.81
0.31
0.31
-1.19
1.31
1.31
2.81
-2.69
2.81
-1.7726
-1.0823
-1.07
0
0
-0.6531
-0.88
-1.7269
1.62
1.62
3.43
2.81
2.19
-3.81
5
8
8
8
8
8
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7
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
245
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C0703180000000000000000000000000000000000000300000000000000000010000001B00000800000D00809810320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-2-methyl-propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H14F2O2/c1-8(11(15)16)7-9-3-5-10(6-4-9)12(2,13)14/h3-6,8H,7H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CQBFLIPIKSYLBO-QMMMGPOBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.096186
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H14F2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.235166
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(CC1=CC=C(C=C1)C(C)(F)F)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H](CC1=CC=C(C=C1)C(C)(F)F)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.096186
16
1
1
0
0
0
0
0
1
1