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

C12H10F6O2 — CID 23225987

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-2-9(10(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2H2,1H3,(H,19,20)
InChIKeyBPYVNUKCEXKKLE-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.30
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid (PubChem CID 23225987) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
PubChem CID23225987
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-2-9(10(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2H2,1H3,(H,19,20)
InChIKeyBPYVNUKCEXKKLE-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
CID 23225989
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
CID 116992413
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
CID 115351345
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid (CID 23225987) is 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid is CCC(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is BPYVNUKCEXKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-2-9(10(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2H2,1H3,(H,19,20).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 300.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 23225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).