{4-[(dimethylamino)methyl]-3-fluorophenyl}methanamine

• ChemBase ID: 242732
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(c(cc(cc1)CN)F)CN(C)C
• Canonical SMILES: NCc1ccc(c(c1)F)CN(C)C
• InChI: InChI=1S/C10H15FN2/c1-13(2)7-9-4-3-8(6-12)5-10(9)11/h3-5H,6-7,12H2,1-2H3
• InChIKey: YDLYUQVKMXWYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethylamino)methyl]-3-fluorophenyl}methanamine
• IUPAC Traditional name: {4-[(dimethylamino)methyl]-3-fluorophenyl}methanamine
• Synonyms: {4-[(dimethylamino)methyl]-3-fluorophenyl}methanamine

Database IDs

• MDL Number: MFCD09803129
• PubChem SID: 164298642
• PubChem CID: 20113312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9369178
• LogD (pH = 7.4): -1.1608706
• Log P: 1.183113
• Molar Refractivity: 53.2905 cm^3
• Polarizability: 20.386305 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%