4-(3-fluorophenoxy)-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20209
• Molecular Formular: C13H10ClF4NO
• Molecular Mass: 307.6712128
• Monoisotopic Mass: 307.03870451
• SMILES: c1(C(F)(F)F)c(Oc2cc(F)ccc2)ccc(c1)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1cccc(c1)F.Cl
• InChI: InChI=1S/C13H9F4NO.ClH/c14-8-2-1-3-10(6-8)19-12-5-4-9(18)7-11(12)13(15,16)17;/h1-7H,18H2;1H
• InChIKey: IFDFIVRGZASLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(3-fluorophenoxy)-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(3-Fluorophenoxy)-3-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD11506378
• PubChem SID: 160983516
• PubChem CID: 46735584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6624687
• LogD (pH = 7.4): 3.6651235
• Log P: 3.6651576
• Molar Refractivity: 63.1893 cm^3
• Polarizability: 22.660908 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false