(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid

C10H8ClF3O2 — CID 129389983

IUPAC(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H8ClF3O2/c1-5(9(15)16)6-3-2-4-7(8(6)11)10(12,13)14/h2-5H,1H3,(H,15,16)/t5-/m0/s1
InChIKeyKMNAAMCNJYFIGH-YFKPBYRVSA-N
MW252.62 g/mol
LogP3.55
Rot. Bonds2

About (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 129389983) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID129389983
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H8ClF3O2/c1-5(9(15)16)6-3-2-4-7(8(6)11)10(12,13)14/h2-5H,1H3,(H,15,16)/t5-/m0/s1
InChIKeyKMNAAMCNJYFIGH-YFKPBYRVSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
CID 171591321
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704413
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831311
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
2-[2-(1,2,2,2-tetrafluoroethyl)phenyl]propanoic acid
CID 84728987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid (CID 129389983) is (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid is C[C@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KMNAAMCNJYFIGH-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-5(9(15)16)6-3-2-4-7(8(6)11)10(12,13)14/h2-5H,1H3,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 252.62 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 129389983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).