1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol

C31H32F6O — CID 123381580

IUPAC1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
SMILESCCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(C)c2)c(C)c1
InChIInChI=1S/C31H32F6O/c1-6-28(7-2,26-13-14-27(22(5)19-26)24-10-8-9-20(3)17-24)25-12-11-23(21(4)18-25)15-16-29(38,30(32,33)34)31(35,36)37/h8-19,38H,6-7H2,1-5H3
InChIKeyLUEKTFQUFFIPHQ-UHFFFAOYSA-N
MW534.58 g/mol
LogP9.25
Rot. Bonds7

About 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol

1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol (PubChem CID 123381580) has the molecular formula C31H32F6O and a molecular weight of 534.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
PubChem CID123381580
Molecular FormulaC31H32F6O
Molecular Weight534.58 g/mol
Exact Mass534.24
IUPAC Name1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol
SMILESCCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(C)c2)c(C)c1
InChIInChI=1S/C31H32F6O/c1-6-28(7-2,26-13-14-27(22(5)19-26)24-10-8-9-20(3)17-24)25-12-11-23(21(4)18-25)15-16-29(38,30(32,33)34)31(35,36)37/h8-19,38H,6-7H2,1-5H3
InChIKeyLUEKTFQUFFIPHQ-UHFFFAOYSA-N
XLogP9.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol (CID 123381580) is 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol is CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cccc(C)c2)c(C)c1.
What is the InChIKey of 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
The InChIKey is LUEKTFQUFFIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6O/c1-6-28(7-2,26-13-14-27(22(5)19-26)24-10-8-9-20(3)17-24)25-12-11-23(21(4)18-25)15-16-29(38,30(32,33)34)31(35,36)37/h8-19,38H,6-7H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol?
1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol has a molecular weight of 534.58 g/mol, XLogP of 9.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(3-methylphenyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-en-2-ol is sourced from PubChem (CID 123381580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).