2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one

C21H30F2O — CID 163558622

IUPAC2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one
SMILESCCCC1CCC(C2CCC(C3=CC(F)C(=O)C(F)=C3)CC2)CC1
InChIInChI=1S/C21H30F2O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17,19H,2-11H2,1H3
InChIKeyFPGYWSFGHGHQGP-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.10
Rot. Bonds4

About 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one

2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one (PubChem CID 163558622) has the molecular formula C21H30F2O and a molecular weight of 336.47 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one
PubChem CID163558622
Molecular FormulaC21H30F2O
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one
SMILESCCCC1CCC(C2CCC(C3=CC(F)C(=O)C(F)=C3)CC2)CC1
InChIInChI=1S/C21H30F2O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17,19H,2-11H2,1H3
InChIKeyFPGYWSFGHGHQGP-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
CID 54147756
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
1-[(1R,2R)-2-fluorocyclopropyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139666683
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene
CID 134174298
5,6-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-1H-indene
CID 139945530

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one (CID 163558622) is 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one is CCCC1CCC(C2CCC(C3=CC(F)C(=O)C(F)=C3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one?
The InChIKey is FPGYWSFGHGHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17,19H,2-11H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one?
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one has a molecular weight of 336.47 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163558622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).