(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid

C17H14BrF3O2 — CID 125467495

IUPAC(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C17H14BrF3O2/c1-10-2-4-11(5-3-10)14(9-16(22)23)13-7-6-12(8-15(13)18)17(19,20)21/h2-8,14H,9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyLPMJTZOIGDLSAX-AWEZNQCLSA-N
MW387.20 g/mol
LogP5.38
Rot. Bonds4

About (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid

(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 125467495) has the molecular formula C17H14BrF3O2 and a molecular weight of 387.20 g/mol. Its IUPAC name is (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
PubChem CID125467495
Molecular FormulaC17H14BrF3O2
Molecular Weight387.20 g/mol
Exact Mass386.01
IUPAC Name(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C17H14BrF3O2/c1-10-2-4-11(5-3-10)14(9-16(22)23)13-7-6-12(8-15(13)18)17(19,20)21/h2-8,14H,9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyLPMJTZOIGDLSAX-AWEZNQCLSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
CID 66479290
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
2-bromo-1-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)benzene
CID 68683971
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
2-(4-methylphenyl)-1-phenyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 118130027

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid (CID 125467495) is (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc(C(F)(F)F)cc2Br)cc1.
What is the InChIKey of (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is LPMJTZOIGDLSAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrF3O2/c1-10-2-4-11(5-3-10)14(9-16(22)23)13-7-6-12(8-15(13)18)17(19,20)21/h2-8,14H,9H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 387.20 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 125467495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).