(3E)-1,1,1-trifluoro-5-[(2E)-1,3,3-trimethyl-6-nitro-2,3-dihydro-1H-indol-2-ylidene]pent-3-en-2-one

• ChemBase ID: 251050
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: N1(c2c(C(/C/1=C\C=C\C(=O)C(F)(F)F)(C)C)ccc([N+](=O)[O-])c2)C
• Canonical SMILES: O=C(C(F)(F)F)/C=C/C=C\1/N(C)c2c(C1(C)C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C16H15F3N2O3/c1-15(2)11-8-7-10(21(23)24)9-12(11)20(3)13(15)5-4-6-14(22)16(17,18)19/h4-9H,1-3H3/b6-4+,13-5+
• InChIKey: KCJLPQRTTQRTOK-XHTJEAMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1,1,1-trifluoro-5-[(2E)-1,3,3-trimethyl-6-nitro-2,3-dihydro-1H-indol-2-ylidene]pent-3-en-2-one
• IUPAC Traditional name: (3E)-1,1,1-trifluoro-5-[(2E)-1,3,3-trimethyl-6-nitroindol-2-ylidene]pent-3-en-2-one
• Synonyms: (3E)-1,1,1-trifluoro-5-[(2Z)-1,3,3-trimethyl-6-nitro-2,3-dihydro-1H-indol-2-ylidene]pent-3-en-2-one

Database IDs

• MDL Number: MFCD02690751
• PubChem SID: 164306960
• PubChem CID: 2322583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4396496
• LogD (pH = 7.4): 4.43965
• Log P: 4.43965
• Molar Refractivity: 86.9488 cm^3
• Polarizability: 29.960466 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.126

Product Information

• Purity: 95%