N-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 635985
• Molecular Formular: C16H15F2NO
• Molecular Mass: 275.2932064
• Monoisotopic Mass: 275.11217055
• SMILES: O1c2c(CC(NCc3c(cc(cc3)F)F)C1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15F2NO/c17-13-6-5-12(15(18)8-13)9-19-14-7-11-3-1-2-4-16(11)20-10-14/h1-6,8,14,19H,7,9-10H2
• InChIKey: TWLWOGOGJBRMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (2,4-difluorobenzyl)3,4-dihydro-2H-chromen-3-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82485825
• LogD (pH = 7.4): 2.5242221
• Log P: 3.5607038
• Molar Refractivity: 73.2708 cm^3
• Polarizability: 28.00488 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -3.44
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3