5-butoxy-3-fluoroazepane

C10H20FNO — CID 118248055

IUPAC5-butoxy-3-fluoroazepane
SMILESCCCCOC1CCNCC(F)C1
InChIInChI=1S/C10H20FNO/c1-2-3-6-13-10-4-5-12-8-9(11)7-10/h9-10,12H,2-8H2,1H3
InChIKeyUSUJSTFVFMLTHS-UHFFFAOYSA-N
MW189.27 g/mol
LogP1.89
Rot. Bonds4

About 5-butoxy-3-fluoroazepane

5-butoxy-3-fluoroazepane (PubChem CID 118248055) has the molecular formula C10H20FNO and a molecular weight of 189.27 g/mol. Its IUPAC name is 5-butoxy-3-fluoroazepane.

Molecular Properties

Compound Name5-butoxy-3-fluoroazepane
PubChem CID118248055
Molecular FormulaC10H20FNO
Molecular Weight189.27 g/mol
Exact Mass189.15
IUPAC Name5-butoxy-3-fluoroazepane
SMILESCCCCOC1CCNCC(F)C1
InChIInChI=1S/C10H20FNO/c1-2-3-6-13-10-4-5-12-8-9(11)7-10/h9-10,12H,2-8H2,1H3
InChIKeyUSUJSTFVFMLTHS-UHFFFAOYSA-N
XLogP1.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.27
LogP ≤ 51.89
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 5-butoxy-3-fluoroazepane?
The IUPAC name of 5-butoxy-3-fluoroazepane (CID 118248055) is 5-butoxy-3-fluoroazepane.
What is the SMILES notation for 5-butoxy-3-fluoroazepane?
The canonical SMILES for 5-butoxy-3-fluoroazepane is CCCCOC1CCNCC(F)C1.
What is the InChIKey of 5-butoxy-3-fluoroazepane?
The InChIKey is USUJSTFVFMLTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO/c1-2-3-6-13-10-4-5-12-8-9(11)7-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 5-butoxy-3-fluoroazepane?
5-butoxy-3-fluoroazepane has a molecular weight of 189.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-fluoroazepane is sourced from PubChem (CID 118248055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).