2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C25H22F4O2 — CID 59004709

IUPAC2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C25H22F4O2/c1-15(2)10-23(24(30)31)20-12-18(16-6-8-21(9-7-16)25(27,28)29)11-19(13-20)17-4-3-5-22(26)14-17/h3-9,11-15,23H,10H2,1-2H3,(H,30,31)
InChIKeyPKRPFLZFLPBLGZ-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.39
Rot. Bonds6

About 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 59004709) has the molecular formula C25H22F4O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID59004709
Molecular FormulaC25H22F4O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C25H22F4O2/c1-15(2)10-23(24(30)31)20-12-18(16-6-8-21(9-7-16)25(27,28)29)11-19(13-20)17-4-3-5-22(26)14-17/h3-9,11-15,23H,10H2,1-2H3,(H,30,31)
InChIKeyPKRPFLZFLPBLGZ-UHFFFAOYSA-N
XLogP7.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 59004709) is 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is PKRPFLZFLPBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O2/c1-15(2)10-23(24(30)31)20-12-18(16-6-8-21(9-7-16)25(27,28)29)11-19(13-20)17-4-3-5-22(26)14-17/h3-9,11-15,23H,10H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 430.44 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59004709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).