3-(1-fluorobutyl)-7-methyl-4H-azepine

C11H16FN — CID 166991046

IUPAC3-(1-fluorobutyl)-7-methyl-4H-azepine
SMILESCCCC(F)C1=CN=C(C)C=CC1
InChIInChI=1S/C11H16FN/c1-3-5-11(12)10-7-4-6-9(2)13-8-10/h4,6,8,11H,3,5,7H2,1-2H3
InChIKeyGOYDHHVSRHTDOE-UHFFFAOYSA-N
MW181.25 g/mol
LogP3.43
Rot. Bonds3

About 3-(1-fluorobutyl)-7-methyl-4H-azepine

3-(1-fluorobutyl)-7-methyl-4H-azepine (PubChem CID 166991046) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 3-(1-fluorobutyl)-7-methyl-4H-azepine.

Molecular Properties

Compound Name3-(1-fluorobutyl)-7-methyl-4H-azepine
PubChem CID166991046
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name3-(1-fluorobutyl)-7-methyl-4H-azepine
SMILESCCCC(F)C1=CN=C(C)C=CC1
InChIInChI=1S/C11H16FN/c1-3-5-11(12)10-7-4-6-9(2)13-8-10/h4,6,8,11H,3,5,7H2,1-2H3
InChIKeyGOYDHHVSRHTDOE-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorobutyl)-7-methyl-4H-azepine?
The IUPAC name of 3-(1-fluorobutyl)-7-methyl-4H-azepine (CID 166991046) is 3-(1-fluorobutyl)-7-methyl-4H-azepine.
What is the SMILES notation for 3-(1-fluorobutyl)-7-methyl-4H-azepine?
The canonical SMILES for 3-(1-fluorobutyl)-7-methyl-4H-azepine is CCCC(F)C1=CN=C(C)C=CC1.
What is the InChIKey of 3-(1-fluorobutyl)-7-methyl-4H-azepine?
The InChIKey is GOYDHHVSRHTDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-5-11(12)10-7-4-6-9(2)13-8-10/h4,6,8,11H,3,5,7H2,1-2H3.
What are the key properties of 3-(1-fluorobutyl)-7-methyl-4H-azepine?
3-(1-fluorobutyl)-7-methyl-4H-azepine has a molecular weight of 181.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorobutyl)-7-methyl-4H-azepine is sourced from PubChem (CID 166991046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).