2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C12H16F4N4O — CID 103732478

About 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 103732478) has the molecular formula C12H16F4N4O and a molecular weight of 308.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
• PubChem CID: 103732478
• Molecular Formula: C12H16F4N4O
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.13
• IUPAC Name: 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
• SMILES: CC(NC(=O)C(F)(F)C(F)F)c1nnc2n1CCCCC2
• InChI: InChI=1S/C12H16F4N4O/c1-7(17-11(21)12(15,16)10(13)14)9-19-18-8-5-3-2-4-6-20(8)9/h7,10H,2-6H2,1H3,(H,17,21)
• InChIKey: FZLKMFORAYQQTE-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.28
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?

The IUPAC name of 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 103732478) is 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

What is the SMILES notation for 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?

The canonical SMILES for 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is CC(NC(=O)C(F)(F)C(F)F)c1nnc2n1CCCCC2.

What is the InChIKey of 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?

The InChIKey is FZLKMFORAYQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O/c1-7(17-11(21)12(15,16)10(13)14)9-19-18-8-5-3-2-4-6-20(8)9/h7,10H,2-6H2,1H3,(H,17,21).

What are the key properties of 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?

2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 308.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetrafluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 103732478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).