5-fluoro-2-nitrophenyl 3-methylbenzoate

• ChemBase ID: 95330
• Molecular Formular: C14H10FNO4
• Molecular Mass: 275.2319032
• Monoisotopic Mass: 275.05938603
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(=O)c1cc(ccc1)C)[O-]
• Canonical SMILES: Cc1cccc(c1)C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H10FNO4/c1-9-3-2-4-10(7-9)14(17)20-13-8-11(15)5-6-12(13)16(18)19/h2-8H,1H3
• InChIKey: LETMLITVGLLXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenyl 3-methylbenzoate
• IUPAC Traditional name: 5-fluoro-2-nitrophenyl 3-methylbenzoate
• Synonyms: 5-fluoro-2-nitrophenyl 3-methylbenzoate

Database IDs

• MDL Number: MFCD00275268
• PubChem SID: 162081980
• PubChem CID: 2779587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2307887
• LogD (pH = 7.4): 4.2307887
• Log P: 4.2307887
• Molar Refractivity: 70.4432 cm^3
• Polarizability: 25.8578 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true