(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid

C16H10ClF2NO2 — CID 129385384

IUPAC(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
SMILESN#C[C@H](C(=O)O)[C@H](c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10ClF2NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22)/t12-,15+/m0/s1
InChIKeyMIJJTUZGKGJCGO-SWLSCSKDSA-N
MW321.71 g/mol
LogP3.97
Rot. Bonds4

About (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid

(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid (PubChem CID 129385384) has the molecular formula C16H10ClF2NO2 and a molecular weight of 321.71 g/mol. Its IUPAC name is (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
PubChem CID129385384
Molecular FormulaC16H10ClF2NO2
Molecular Weight321.71 g/mol
Exact Mass321.04
IUPAC Name(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
SMILESN#C[C@H](C(=O)O)[C@H](c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10ClF2NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22)/t12-,15+/m0/s1
InChIKeyMIJJTUZGKGJCGO-SWLSCSKDSA-N
XLogP3.97
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid
CID 129385383
3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
CID 15014724
2-cyano-3,3-diphenylpropanoic acid
CID 15246893
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
2-(3,4-difluorophenyl)-2-fluoroacetyl chloride
CID 174899549
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 79137149
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid (CID 129385384) is (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid is N#C[C@H](C(=O)O)[C@H](c1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid?
The InChIKey is MIJJTUZGKGJCGO-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H10ClF2NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22)/t12-,15+/m0/s1.
What are the key properties of (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid?
(2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid has a molecular weight of 321.71 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-chlorophenyl)-2-cyano-3-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 129385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).