1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 277700
• Molecular Formular: C8H13F3N2O2
• Molecular Mass: 226.1962296
• Monoisotopic Mass: 226.09291233
• SMILES: C(C1(CCC(C(=O)O)(CC1)N)N)(F)(F)F
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)(N)C(F)(F)F
• InChI: InChI=1S/C8H13F3N2O2/c9-8(10,11)7(13)3-1-6(12,2-4-7)5(14)15/h1-4,12-13H2,(H,14,15)
• InChIKey: GFMYTBSMJWMRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19686504
• PubChem SID: 164333610
• PubChem CID: 54594719

CALCULATED PROPERTIES

• Acid pKa: 2.0364187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4849892
• LogD (pH = 7.4): -2.0099864
• Log P: -2.0062172
• Molar Refractivity: 45.7241 cm^3
• Polarizability: 17.862768 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.989

Product Information

• Purity: 95%