(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid

C9H8ClF2NO2 — CID 53487758

IUPAC(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
SMILESN[C@@H](c1ccccc1Cl)C(F)(F)C(=O)O
InChIInChI=1S/C9H8ClF2NO2/c10-6-4-2-1-3-5(6)7(13)9(11,12)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
InChIKeyOMHIUTWGVYFNRY-ZETCQYMHSA-N
MW235.62 g/mol
LogP2.06
Rot. Bonds3

About (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid

(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid (PubChem CID 53487758) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
PubChem CID53487758
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
SMILESN[C@@H](c1ccccc1Cl)C(F)(F)C(=O)O
InChIInChI=1S/C9H8ClF2NO2/c10-6-4-2-1-3-5(6)7(13)9(11,12)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
InChIKeyOMHIUTWGVYFNRY-ZETCQYMHSA-N
XLogP2.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
CID 50999279
2-amino-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 66206959
2-amino-3-(2-chlorophenyl)-2-methylbutanoic acid
CID 118914338
2-(2-chlorophenyl)-2-fluoroacetamide
CID 115017416
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
[2-amino-2-(2-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 67066199
3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
CID 68606166
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
2-(2-chlorophenyl)-2-hydroxyacetic acid;copper
CID 174872808
2,2-dibromo-1-(2-chlorophenyl)-2-fluoroethanol
CID 165441420
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
1-(2-chlorophenyl)-2-ethyl-2-phenylbutan-1-amine
CID 63418123

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid (CID 53487758) is (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid is N[C@@H](c1ccccc1Cl)C(F)(F)C(=O)O.
What is the InChIKey of (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The InChIKey is OMHIUTWGVYFNRY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c10-6-4-2-1-3-5(6)7(13)9(11,12)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid has a molecular weight of 235.62 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 53487758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).