4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane

C13H26FNO — CID 155452183

IUPAC4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane
SMILESCCC(C)(C)N1CCCC(OCCF)CC1
InChIInChI=1S/C13H26FNO/c1-4-13(2,3)15-9-5-6-12(7-10-15)16-11-8-14/h12H,4-11H2,1-3H3
InChIKeyBZTZFUFXIOXVIJ-UHFFFAOYSA-N
MW231.35 g/mol
LogP3.02
Rot. Bonds5

About 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane

4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane (PubChem CID 155452183) has the molecular formula C13H26FNO and a molecular weight of 231.35 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane
PubChem CID155452183
Molecular FormulaC13H26FNO
Molecular Weight231.35 g/mol
Exact Mass231.20
IUPAC Name4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane
SMILESCCC(C)(C)N1CCCC(OCCF)CC1
InChIInChI=1S/C13H26FNO/c1-4-13(2,3)15-9-5-6-12(7-10-15)16-11-8-14/h12H,4-11H2,1-3H3
InChIKeyBZTZFUFXIOXVIJ-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane?
The IUPAC name of 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane (CID 155452183) is 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane.
What is the SMILES notation for 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane?
The canonical SMILES for 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane is CCC(C)(C)N1CCCC(OCCF)CC1.
What is the InChIKey of 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane?
The InChIKey is BZTZFUFXIOXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FNO/c1-4-13(2,3)15-9-5-6-12(7-10-15)16-11-8-14/h12H,4-11H2,1-3H3.
What are the key properties of 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane?
4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane has a molecular weight of 231.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-1-(2-methylbutan-2-yl)azepane is sourced from PubChem (CID 155452183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).