2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

C9H17FN2 — CID 169224226

IUPAC2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESFCCCCC1=NCCCCN1
InChIInChI=1S/C9H17FN2/c10-6-2-1-5-9-11-7-3-4-8-12-9/h1-8H2,(H,11,12)
InChIKeyKACWTXNBUJYHIK-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.91
Rot. Bonds4

About 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169224226) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169224226
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESFCCCCC1=NCCCCN1
InChIInChI=1S/C9H17FN2/c10-6-2-1-5-9-11-7-3-4-8-12-9/h1-8H2,(H,11,12)
InChIKeyKACWTXNBUJYHIK-UHFFFAOYSA-N
XLogP1.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169224226) is 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is FCCCCC1=NCCCCN1.
What is the InChIKey of 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is KACWTXNBUJYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2/c10-6-2-1-5-9-11-7-3-4-8-12-9/h1-8H2,(H,11,12).
What are the key properties of 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 172.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobutyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169224226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).