3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid

C12H11F3N2O2 — CID 82318555

IUPAC3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-7(12(18)19)6-17(5-4-16)9-3-2-8(13)10(14)11(9)15/h2-3,7H,5-6H2,1H3,(H,18,19)
InChIKeyZYJHZKILXYUSMI-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.15
Rot. Bonds5

About 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid

3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid (PubChem CID 82318555) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
PubChem CID82318555
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c1-7(12(18)19)6-17(5-4-16)9-3-2-8(13)10(14)11(9)15/h2-3,7H,5-6H2,1H3,(H,18,19)
InChIKeyZYJHZKILXYUSMI-UHFFFAOYSA-N
XLogP2.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 82318525
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
CID 67367878
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid (CID 82318555) is 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid is CC(CN(CC#N)c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid?
The InChIKey is ZYJHZKILXYUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7(12(18)19)6-17(5-4-16)9-3-2-8(13)10(14)11(9)15/h2-3,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid?
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid has a molecular weight of 272.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82318555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).