(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid

C18H17F3O2 — CID 11652705

IUPAC(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2/c1-11(2)16(17(22)23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)18(19,20)21/h3-11,16H,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyFBDXVLZWKQTPAR-INIZCTEOSA-N
MW322.33 g/mol
LogP5.20
Rot. Bonds4

About (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid

(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid (PubChem CID 11652705) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
PubChem CID11652705
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2/c1-11(2)16(17(22)23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)18(19,20)21/h3-11,16H,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyFBDXVLZWKQTPAR-INIZCTEOSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
CID 87697048
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 166815793
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-hydroxy-2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118841259
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid (CID 11652705) is (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid is CC(C)[C@H](C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The InChIKey is FBDXVLZWKQTPAR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-11(2)16(17(22)23)13-8-6-12(7-9-13)14-4-3-5-15(10-14)18(19,20)21/h3-11,16H,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid?
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid has a molecular weight of 322.33 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 11652705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).