2-[2-(trifluoromethyl)phenyl]cycloheptan-1-amine

• ChemBase ID: 246498
• Molecular Formular: C14H18F3N
• Molecular Mass: 257.2946296
• Monoisotopic Mass: 257.13913424
• SMILES: C(c1c(C2C(N)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: NC1CCCCCC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H18F3N/c15-14(16,17)12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)18/h4-6,8,11,13H,1-3,7,9,18H2
• InChIKey: ZZKOHZVEGNXAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-amine
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-amine
• Synonyms: 2-[2-(trifluoromethyl)phenyl]cycloheptan-1-amine

Database IDs

• MDL Number: MFCD17126497
• PubChem SID: 164302408
• PubChem CID: 62801158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9768148
• LogD (pH = 7.4): 1.5382823
• Log P: 3.9950056
• Molar Refractivity: 66.0743 cm^3
• Polarizability: 24.91461 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.367

Product Information

• Purity: 95%