(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid

C13H15F3O2 — CID 89455084

IUPAC(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCCc1ccc([C@@H](C(=O)O)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-9-4-6-10(7-5-9)11(12(17)18)8(2)13(14,15)16/h4-8,11H,3H2,1-2H3,(H,17,18)/t8-,11+/m1/s1
InChIKeyAIBRKLKFVILMHT-KCJUWKMLSA-N
MW260.25 g/mol
LogP3.62
Rot. Bonds4

About (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid

(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 89455084) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID89455084
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
SMILESCCc1ccc([C@@H](C(=O)O)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-9-4-6-10(7-5-9)11(12(17)18)8(2)13(14,15)16/h4-8,11H,3H2,1-2H3,(H,17,18)/t8-,11+/m1/s1
InChIKeyAIBRKLKFVILMHT-KCJUWKMLSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 76742081
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
CID 67216320
N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455491
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl chloride
CID 58288347
5,5,5-trifluoro-3-methyl-2-(4-methylphenyl)pentanoic acid
CID 58136361

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid (CID 89455084) is (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid is CCc1ccc([C@@H](C(=O)O)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is AIBRKLKFVILMHT-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-9-4-6-10(7-5-9)11(12(17)18)8(2)13(14,15)16/h4-8,11H,3H2,1-2H3,(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid?
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 89455084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).