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

C11H9F3N2O2 — CID 43331025

IUPAC3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCC(=O)O
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-2-9(7(5-8)6-15)16-4-3-10(17)18/h1-2,5,16H,3-4H2,(H,17,18)
InChIKeyLHKVEUCWNINMFR-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.46
Rot. Bonds4

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

3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 43331025) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID43331025
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCC(=O)O
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-2-9(7(5-8)6-15)16-4-3-10(17)18/h1-2,5,16H,3-4H2,(H,17,18)
InChIKeyLHKVEUCWNINMFR-UHFFFAOYSA-N
XLogP2.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
N-[2-[2-cyano-4-(trifluoromethyl)anilino]ethyl]-2-cyclopentylacetamide
CID 133360912
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-[2-cyano-4-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 115693730

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid (CID 43331025) is 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid is N#Cc1cc(C(F)(F)F)ccc1NCCC(=O)O.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is LHKVEUCWNINMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-2-9(7(5-8)6-15)16-4-3-10(17)18/h1-2,5,16H,3-4H2,(H,17,18).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid?
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 2.46, 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]propanoic acid is sourced from PubChem (CID 43331025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).