(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid

C18H16F4O2 — CID 166638136

IUPAC(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyIZMCUINTVDMYCG-CYBMUJFWSA-N
MW340.32 g/mol
LogP5.40
Rot. Bonds4

About (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid

(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 166638136) has the molecular formula C18H16F4O2 and a molecular weight of 340.32 g/mol. Its IUPAC name is (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID166638136
Molecular FormulaC18H16F4O2
Molecular Weight340.32 g/mol
Exact Mass340.11
IUPAC Name(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyIZMCUINTVDMYCG-CYBMUJFWSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid (CID 166638136) is (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid is CC[C@@H](C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is IZMCUINTVDMYCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid?
(2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 340.32 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 166638136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).