(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid

C16H13ClF2O2 — CID 138546962

IUPAC(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21)/t9-,15-/m0/s1
InChIKeyPQGFJYMTNOPXHQ-VFZGTOFNSA-N
MW310.73 g/mol
LogP4.47
Rot. Bonds4

About (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid

(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid (PubChem CID 138546962) has the molecular formula C16H13ClF2O2 and a molecular weight of 310.73 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
PubChem CID138546962
Molecular FormulaC16H13ClF2O2
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21)/t9-,15-/m0/s1
InChIKeyPQGFJYMTNOPXHQ-VFZGTOFNSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid (CID 138546962) is (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid is C[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
The InChIKey is PQGFJYMTNOPXHQ-VFZGTOFNSA-N. The full InChI is InChI=1S/C16H13ClF2O2/c1-9(16(20)21)15(10-2-4-12(17)5-3-10)11-6-13(18)8-14(19)7-11/h2-9,15H,1H3,(H,20,21)/t9-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid?
(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid has a molecular weight of 310.73 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 138546962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).