N-[3-Fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine

C₁₂H₁₅FN₂O₃CAS 1289942-66-0254.26 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₂H₁₅FN₂O₃
Molar mass: 254.26 g/mol
Exact mass: 254.1067 Da
logP: 1.46Crippen estimate
Polar surface area: 78.4 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1289942-66-0

SMILES

CC(C)(C(=O)O)NC1=CC(=C(C=C1)C(=O)NC)F

InChIKey

IAAHEGARPMZSTJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18)

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Names and synonyms

1 names

2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid

Work with N-[3-Fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-(3-Fluoro-4-((methylamino)carbonyl)phenyl)-2-methylalanine methyl ester1332524-01-268 % similar 4-Bromo-2-fluoro-N-methylbenzamide749927-69-350 % similar 4-Amino-2-fluoro-N-methylbenzamide915087-25-150 % similar 4-[(1-Cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide915087-26-237 % similar Alpha-(Methylamino)isobutyric acid2566-34-936 % similar 4-Fluoro-N-methylbenzamide701-49-535 % similar 2,4-Difluorobenzoic acid hydrazide118737-62-535 % similar 2-Fluoro-4-methylbenzoic acid7697-23-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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