(2-aminoethyl)[(3-fluorophenyl)methyl]amine

• ChemBase ID: 57386
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(cccc(c1)CNCCN)F
• Canonical SMILES: NCCNCc1cccc(c1)F
• InChI: InChI=1S/C9H13FN2/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6,12H,4-5,7,11H2
• InChIKey: OPQMQZYIHOTTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)[(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: (2-aminoethyl)[(3-fluorophenyl)methyl]amine
• Synonyms: N-(3-Fluorobenzyl)ethane-1,2-diamine

Database IDs

• CAS Number: 123566-39-2
• MDL Number: MFCD04360486
• PubChem SID: 162062149
• PubChem CID: 14653370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4672573
• LogD (pH = 7.4): -1.3158634
• Log P: 0.8773128
• Molar Refractivity: 47.4722 cm^3
• Polarizability: 18.5495 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false