2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid

C12H11F3N2O2 — CID 61264554

IUPAC2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1C#N)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-11(2,10(18)19)17-9-4-3-8(12(13,14)15)5-7(9)6-16/h3-5,17H,1-2H3,(H,18,19)
InChIKeyCGAXRRXGBKVGGO-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.85
Rot. Bonds3

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

2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 61264554) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID61264554
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1C#N)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-11(2,10(18)19)17-9-4-3-8(12(13,14)15)5-7(9)6-16/h3-5,17H,1-2H3,(H,18,19)
InChIKeyCGAXRRXGBKVGGO-UHFFFAOYSA-N
XLogP2.85
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-cyano-4-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 115693730
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 61264554) is 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid is CC(C)(Nc1ccc(C(F)(F)F)cc1C#N)C(=O)O.
What is the InChIKey of 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is CGAXRRXGBKVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-11(2,10(18)19)17-9-4-3-8(12(13,14)15)5-7(9)6-16/h3-5,17H,1-2H3,(H,18,19).
What are the key properties of 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid?
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 272.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 61264554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).