4170784
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3.732
5.4641
8.0622
3.732
5.0981
4.0981
3.732
5.4641
4.5981
2.866
2.866
3.732
5.4641
5.4641
3.732
4.5981
2
2
4.5981
6.3301
6.3301
4.5981
4.5981
7.1962
7.1962
2.31
1.4631
1.69
1.69
1.4631
2.31
5.135
4.0611
6.3301
6.3301
7.7331
-4.183
-1.183
3.317
3.817
4.183
2.451
-0.183
-0.183
1.317
-1.683
-2.683
-1.183
1.817
2.817
-3.183
-1.683
-1.183
-3.183
-2.683
1.317
3.317
3.317
0.317
1.817
2.817
-0.6461
-0.873
-1.72
-2.6461
-3.493
-3.72
-2.993
1.627
0.697
3.937
1.507
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
483
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07A3180041800000000000000000000000000000000306000000000000000014000001F0250000001AC0E81983032CE82C00400880224425800820800212704088800046EA90C2622C5B39B8C322864D41148EA1790C0B00E82104130003A84000420826000750800000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4,6-dibromo-2,3-dimethyl-phenyl) N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-chloro-2-(trifluoromethyl)phenyl]carbamic acid (4,6-dibromo-2,3-dimethylphenyl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(4,6-dibromo-2,3-dimethylphenyl) N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4,6-bis(bromanyl)-2,3-dimethyl-phenyl] N-[4-chloranyl-2-(trifluoromethyl)phenyl]carbamate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-chloro-2-(trifluoromethyl)phenyl]carbamic acid (4,6-dibromo-2,3-dimethyl-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H11Br2ClF3NO2/c1-7-8(2)14(12(18)6-11(7)17)25-15(24)23-13-4-3-9(19)5-10(13)16(20,21)22/h3-6H,1-2H3,(H,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
TTZIKAOWZXBIBM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
500.877669
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H11Br2ClF3NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
501.52025
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=C(C=C1Br)Br)OC(=O)NC2=C(C=C(C=C2)Cl)C(F)(F)F)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=C(C=C1Br)Br)OC(=O)NC2=C(C=C(C=C2)Cl)C(F)(F)F)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
38.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
498.879715
25
0
0
0
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0
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