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

C12H14F2O2 — CID 174528761

IUPAC6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(OC(F)F)C=CC1C1CCCC1
InChIInChI=1S/C12H14F2O2/c13-12(14)16-9-5-6-10(11(15)7-9)8-3-1-2-4-8/h5-8,10,12H,1-4H2
InChIKeyXLWHUUZLWCDTAO-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.05
Rot. Bonds3

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

6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one (PubChem CID 174528761) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
PubChem CID174528761
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(OC(F)F)C=CC1C1CCCC1
InChIInChI=1S/C12H14F2O2/c13-12(14)16-9-5-6-10(11(15)7-9)8-3-1-2-4-8/h5-8,10,12H,1-4H2
InChIKeyXLWHUUZLWCDTAO-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one (CID 174528761) is 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one is O=C1C=C(OC(F)F)C=CC1C1CCCC1.
What is the InChIKey of 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
The InChIKey is XLWHUUZLWCDTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c13-12(14)16-9-5-6-10(11(15)7-9)8-3-1-2-4-8/h5-8,10,12H,1-4H2.
What are the key properties of 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one?
6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one has a molecular weight of 228.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-(difluoromethoxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 174528761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).