3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

C13H13F3N2O2 — CID 82318525

IUPAC3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-9(12(19)20)8-18(7-6-17)11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,7-8H2,1H3,(H,19,20)
InChIKeyRSGDIJXNMQXRER-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.76
Rot. Bonds5

About 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 82318525) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID82318525
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F3N2O2/c1-9(12(19)20)8-18(7-6-17)11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,7-8H2,1H3,(H,19,20)
InChIKeyRSGDIJXNMQXRER-UHFFFAOYSA-N
XLogP2.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
2-[N-(2-aminoethyl)-2-(trifluoromethyl)anilino]acetic acid
CID 117013526
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
1-N-methyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 63760135

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 82318525) is 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is CC(CN(CC#N)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is RSGDIJXNMQXRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-9(12(19)20)8-18(7-6-17)11-5-3-2-4-10(11)13(14,15)16/h2-5,9H,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 286.25 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82318525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).