1-(5-fluoropyridin-3-yl)-1,4-diazepane

• ChemBase ID: 240259
• Molecular Formular: C10H14FN3
• Molecular Mass: 195.2366632
• Monoisotopic Mass: 195.11717568
• SMILES: N1(c2cc(F)cnc2)CCCNCC1
• Canonical SMILES: Fc1cncc(c1)N1CCNCCC1
• InChI: InChI=1S/C10H14FN3/c11-9-6-10(8-13-7-9)14-4-1-2-12-3-5-14/h6-8,12H,1-5H2
• InChIKey: HPTNSDZGGOBDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)-1,4-diazepane
• Synonyms: 1-(5-fluoropyridin-3-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD16074173
• PubChem SID: 164296169
• PubChem CID: 61676110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6579614
• LogD (pH = 7.4): -1.6454216
• Log P: 0.53035057
• Molar Refractivity: 54.1669 cm^3
• Polarizability: 20.241756 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%