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

C25H20F6O2 — CID 87697048

IUPAC2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F6O2/c1-14(2)22(23(32)33)17-7-12-20(15-3-8-18(9-4-15)24(26,27)28)21(13-17)16-5-10-19(11-6-16)25(29,30)31/h3-14,22H,1-2H3,(H,32,33)
InChIKeyLQIYWBHJWBTVAX-UHFFFAOYSA-N
MW466.42 g/mol
LogP7.88
Rot. Bonds5

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

2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid (PubChem CID 87697048) has the molecular formula C25H20F6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
PubChem CID87697048
Molecular FormulaC25H20F6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F6O2/c1-14(2)22(23(32)33)17-7-12-20(15-3-8-18(9-4-15)24(26,27)28)21(13-17)16-5-10-19(11-6-16)25(29,30)31/h3-14,22H,1-2H3,(H,32,33)
InChIKeyLQIYWBHJWBTVAX-UHFFFAOYSA-N
XLogP7.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 107289983
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
[4-[2-methyl-4-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanol
CID 123616752
2-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
CID 68761400
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid (CID 87697048) is 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
The InChIKey is LQIYWBHJWBTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O2/c1-14(2)22(23(32)33)17-7-12-20(15-3-8-18(9-4-15)24(26,27)28)21(13-17)16-5-10-19(11-6-16)25(29,30)31/h3-14,22H,1-2H3,(H,32,33).
What are the key properties of 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid has a molecular weight of 466.42 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 87697048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).