1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone

C32H41F3O2 — CID 118287269

IUPAC1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
SMILESCCCC1CCC(C2CCC(c3ccc(CC(=O)c4ccc(OCC)c(F)c4C(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H41F3O2/c1-3-5-21-6-10-23(11-7-21)25-14-16-26(17-15-25)24-12-8-22(9-13-24)20-28(36)27-18-19-29(37-4-2)31(33)30(27)32(34)35/h8-9,12-13,18-19,21,23,25-26,32H,3-7,10-11,14-17,20H2,1-2H3
InChIKeyPUEUWKXZADMBCB-UHFFFAOYSA-N
MW514.67 g/mol
LogP9.47
Rot. Bonds10

About 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone

1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone (PubChem CID 118287269) has the molecular formula C32H41F3O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
PubChem CID118287269
Molecular FormulaC32H41F3O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
SMILESCCCC1CCC(C2CCC(c3ccc(CC(=O)c4ccc(OCC)c(F)c4C(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H41F3O2/c1-3-5-21-6-10-23(11-7-21)25-14-16-26(17-15-25)24-12-8-22(9-13-24)20-28(36)27-18-19-29(37-4-2)31(33)30(27)32(34)35/h8-9,12-13,18-19,21,23,25-26,32H,3-7,10-11,14-17,20H2,1-2H3
InChIKeyPUEUWKXZADMBCB-UHFFFAOYSA-N
XLogP9.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone with MolForge

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Related Compounds

[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287284
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23159713
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 118287217
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
CID 118287213
2-(4-cyclohexylphenyl)-1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131991313

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone (CID 118287269) is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone is CCCC1CCC(C2CCC(c3ccc(CC(=O)c4ccc(OCC)c(F)c4C(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone?
The InChIKey is PUEUWKXZADMBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O2/c1-3-5-21-6-10-23(11-7-21)25-14-16-26(17-15-25)24-12-8-22(9-13-24)20-28(36)27-18-19-29(37-4-2)31(33)30(27)32(34)35/h8-9,12-13,18-19,21,23,25-26,32H,3-7,10-11,14-17,20H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone?
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone has a molecular weight of 514.67 g/mol, XLogP of 9.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone is sourced from PubChem (CID 118287269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).