5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde

• ChemBase ID: 43445
• Molecular Formular: C13H13F3N2O3
• Molecular Mass: 302.2491296
• Monoisotopic Mass: 302.08782695
• SMILES: C1C(CCN(C1)c1ccc(cc1C=O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1N1CCC(CC1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H13F3N2O3/c14-13(15,16)10-3-5-17(6-4-10)12-2-1-11(18(20)21)7-9(12)8-19/h1-2,7-8,10H,3-6H2
• InChIKey: ATRAYESSMUNAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
• Synonyms: 5-nitro-2-[4-(trifluoromethyl)piperidino]benzenecarbaldehyde; 5-Nitro-2-[4-(trifluoromethyl)piperidino]-benzenecarbaldehyde

Database IDs

• MDL Number: MFCD10758093
• PubChem SID: 162048208
• PubChem CID: 25918926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1484556
• LogD (pH = 7.4): 3.1484559
• Log P: 3.1484559
• Molar Refractivity: 71.9438 cm^3
• Polarizability: 25.04588 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%