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

C26H22F6O2 — CID 51039236

IUPAC2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)
InChIKeyRQOWDDLKGBMJFX-UHFFFAOYSA-N
MW480.45 g/mol
LogP8.27
Rot. Bonds6

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

2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 51039236) has the molecular formula C26H22F6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID51039236
Molecular FormulaC26H22F6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)
InChIKeyRQOWDDLKGBMJFX-UHFFFAOYSA-N
XLogP8.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 51039236) is 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is RQOWDDLKGBMJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34).
What are the key properties of 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 480.45 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 51039236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).