2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid

C13H15F4NO2 — CID 59319365

IUPAC2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)10(11(19)20)18-9-5-7(13(15,16)17)4-8(14)6-9/h4-6,10,18H,1-3H3,(H,19,20)
InChIKeyALUVJROTFUKJHI-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.76
Rot. Bonds3

About 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid

2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid (PubChem CID 59319365) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
PubChem CID59319365
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)10(11(19)20)18-9-5-7(13(15,16)17)4-8(14)6-9/h4-6,10,18H,1-3H3,(H,19,20)
InChIKeyALUVJROTFUKJHI-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143977720
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 115351240
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
2-cyclopropyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 175668568
3-(1-carboxyethylamino)-5-fluorobenzoic acid
CID 82539663
1-N'-[3-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 129016941
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
actinium;1-[3,5-bis(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 22950157

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid (CID 59319365) is 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid is CC(C)(C)C(Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
The InChIKey is ALUVJROTFUKJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-12(2,3)10(11(19)20)18-9-5-7(13(15,16)17)4-8(14)6-9/h4-6,10,18H,1-3H3,(H,19,20).
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid?
2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid has a molecular weight of 293.26 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 59319365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).