2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one

C11H13FO2 — CID 170534195

IUPAC2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)ccc1=O
InChIInChI=1S/C11H13FO2/c1-2-3-8-14-11-7-5-9(12)4-6-10(11)13/h4-7H,2-3,8H2,1H3
InChIKeyCPIKLMFZNADBOW-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.36
Rot. Bonds4

About 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one

2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one (PubChem CID 170534195) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one
PubChem CID170534195
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)ccc1=O
InChIInChI=1S/C11H13FO2/c1-2-3-8-14-11-7-5-9(12)4-6-10(11)13/h4-7H,2-3,8H2,1H3
InChIKeyCPIKLMFZNADBOW-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one 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 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one (CID 170534195) is 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one is CCCCOc1ccc(F)ccc1=O.
What is the InChIKey of 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one?
The InChIKey is CPIKLMFZNADBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-2-3-8-14-11-7-5-9(12)4-6-10(11)13/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one?
2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one has a molecular weight of 196.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-fluorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).