3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid

C13H13F3N2O2 — CID 115911108

IUPAC3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(Nc1ccc(C(F)(F)F)cc1C#N)C(C)C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-7(12(19)20)8(2)18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,7-8,18H,1-2H3,(H,19,20)
InChIKeyXMHFWEKGUWHQMD-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid

3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid (PubChem CID 115911108) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
PubChem CID115911108
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(Nc1ccc(C(F)(F)F)cc1C#N)C(C)C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-7(12(19)20)8(2)18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,7-8,18H,1-2H3,(H,19,20)
InChIKeyXMHFWEKGUWHQMD-UHFFFAOYSA-N
XLogP3.10
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid (CID 115911108) is 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid is CC(Nc1ccc(C(F)(F)F)cc1C#N)C(C)C(=O)O.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The InChIKey is XMHFWEKGUWHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-7(12(19)20)8(2)18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,7-8,18H,1-2H3,(H,19,20).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid?
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid has a molecular weight of 286.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid is sourced from PubChem (CID 115911108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).