6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one

C11H14F2O2 — CID 174528790

IUPAC6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
SMILESCCCCC1C=CC(OC(F)F)=CC1=O
InChIInChI=1S/C11H14F2O2/c1-2-3-4-8-5-6-9(7-10(8)14)15-11(12)13/h5-8,11H,2-4H2,1H3
InChIKeyMAQWIXYHWOPRKZ-UHFFFAOYSA-N
MW216.23 g/mol
LogP3.05
Rot. Bonds5

About 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one

6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one (PubChem CID 174528790) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
PubChem CID174528790
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
SMILESCCCCC1C=CC(OC(F)F)=CC1=O
InChIInChI=1S/C11H14F2O2/c1-2-3-4-8-5-6-9(7-10(8)14)15-11(12)13/h5-8,11H,2-4H2,1H3
InChIKeyMAQWIXYHWOPRKZ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-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

Related Compounds

2,2,2-Trifluoro-1-(2-methoxycyclohexen-1-en-1-yl)ethanone
CID 129840784
1-(5,6-Difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 70905304
2,2,2-trifluoro-1-(7-methoxy-2,3,4,9-tetrahydro-1H-benzo[7]annulen-2-yl)ethanone
CID 91099019
1-[4-(Trifluoromethoxy)cyclohexa-2,4-dien-1-yl]ethanone
CID 121321819
(7Z)-5-methyl-6-methylidene-9-(trifluoromethoxy)deca-7,9-dien-2-one
CID 142284492
5-Ethenyl-6-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-one
CID 146557932
1-[4-(Difluoromethoxy)-6-ethyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl]propan-2-one
CID 153389689
6-Cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
CID 174528761
3-(Difluoromethoxy)-6-ethylcyclohexa-2,4-dien-1-one
CID 174542292
2,2,2-Trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone
CID 162578315
1-(4-Methoxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 12596370
2-Methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one
CID 56993602

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one (CID 174528790) is 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one is CCCCC1C=CC(OC(F)F)=CC1=O.
What is the InChIKey of 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The InChIKey is MAQWIXYHWOPRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-2-3-4-8-5-6-9(7-10(8)14)15-11(12)13/h5-8,11H,2-4H2,1H3.
What are the key properties of 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one has a molecular weight of 216.23 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 174528790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).