5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane

C19H24F4N4OS — CID 145015761

About 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane

5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane (PubChem CID 145015761) has the molecular formula C19H24F4N4OS and a molecular weight of 432.49 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane.

Molecular Properties

• Compound Name: 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane
• PubChem CID: 145015761
• Molecular Formula: C19H24F4N4OS
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.16
• IUPAC Name: 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane
• SMILES: C=CC(=O)N1CC(F)(F)C1.CC1C2SC(N)=NC(c3cc(N)ccc3F)C12.CF
• InChI: InChI=1S/C12H14FN3S.C6H7F2NO.CH3F/c1-5-9-10(16-12(15)17-11(5)9)7-4-6(14)2-3-8(7)13;1-2-5(10)9-3-6(7,8)4-9;1-2/h2-5,9-11H,14H2,1H3,(H2,15,16);2H,1,3-4H2;1H3
• InChIKey: FMWVGLAVICSYTR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 84.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane?

The IUPAC name of 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane (CID 145015761) is 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane.

What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane?

The canonical SMILES for 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane is C=CC(=O)N1CC(F)(F)C1.CC1C2SC(N)=NC(c3cc(N)ccc3F)C12.CF.

What is the InChIKey of 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane?

The InChIKey is FMWVGLAVICSYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S.C6H7F2NO.CH3F/c1-5-9-10(16-12(15)17-11(5)9)7-4-6(14)2-3-8(7)13;1-2-5(10)9-3-6(7,8)4-9;1-2/h2-5,9-11H,14H2,1H3,(H2,15,16);2H,1,3-4H2;1H3.

What are the key properties of 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane?

5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane has a molecular weight of 432.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-amino-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one;fluoromethane is sourced from PubChem (CID 145015761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).