2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid

C12H13F3O2 — CID 81007800

IUPAC2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8(11(16)17)2-3-9-4-6-10(7-5-9)12(13,14)15/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeyUSULVFMGXVKMBE-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.36
Rot. Bonds4

About 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid

2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 81007800) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID81007800
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8(11(16)17)2-3-9-4-6-10(7-5-9)12(13,14)15/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeyUSULVFMGXVKMBE-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
2-methyl-4-phenylbutanoic acid
CID 66896591
2-methyl-4-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 64666701
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78768780
2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-imidazole-5-carboxylic acid
CID 18469019

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 81007800) is 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid is CC(CCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is USULVFMGXVKMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(11(16)17)2-3-9-4-6-10(7-5-9)12(13,14)15/h4-8H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid?
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 81007800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).