1-(3-fluorophenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 251325
• Molecular Formular: C12H13FO2
• Molecular Mass: 208.2288232
• Monoisotopic Mass: 208.08995788
• SMILES: C1(C(=O)O)(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H13FO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)
• InChIKey: RLAKVCCLVVITLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3-fluorophenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 214262-97-2
• MDL Number: MFCD00800624
• PubChem SID: 164307235
• PubChem CID: 736131

CALCULATED PROPERTIES

• Acid pKa: 4.074391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8399035
• LogD (pH = 7.4): 0.16324764
• Log P: 3.2781081
• Molar Refractivity: 54.0573 cm^3
• Polarizability: 20.843212 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.019

Product Information

• Purity: 95%