21334853
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4.5981
5.5981
3.5981
4.5981
4.5981
5.5981
3.5981
2.866
2.866
4.5981
3.732
4.5981
4.5981
5.4641
3.732
4.5981
5.4641
3.732
3.732
2
2.866
4.8101
5.2087
3.732
6.001
3.1951
2.866
6.001
3.1951
1.69
1.4631
2.31
2.3291
2.246
2.866
3.486
5.135
5.9081
3.345
2.345
2.345
-3.655
4.345
3.345
3.345
-1.655
-3.655
-1.655
-2.155
-0.655
1.345
-0.155
-0.155
2.345
0.845
0.845
-3.155
-2.155
-4.655
-2.2376
-1.5473
-1.535
-0.465
-0.465
-1.035
1.155
1.155
-1.6181
-2.465
-2.6919
-3.345
-4.655
-5.275
-4.655
4.655
3.8819
3
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
408
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0733982000000000000000000000000000000000000300000000000000000010000001F08100820000C28C19814320082C000108842215210800200002000000888818800880860328091319420002092000888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[[4-[2,3-bis(methylamino)-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[[4-[2,3-bis(methylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[difluoro-[4-[3-keto-2,3-bis(methylamino)propyl]phenyl]methyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C12H17F2N2O4P/c1-15-10(11(17)16-2)7-8-3-5-9(6-4-8)12(13,14)21(18,19)20/h3-6,10,15H,7H2,1-2H3,(H,16,17)(H2,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MJNXQAKWSBLHSC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.0894
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C12H17F2N2O4P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.244948
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
98.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.0894
21
1
0
1
0
0
0
0
1
2