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

C27H39F3O3 — CID 118287142

IUPAC1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
SMILESCCCC1CCC(COC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C27H39F3O3/c1-3-5-18-6-8-20(9-7-18)17-33-21-12-10-19(11-13-21)16-23(31)22-14-15-24(32-4-2)26(28)25(22)27(29)30/h14-15,18-21,27H,3-13,16-17H2,1-2H3
InChIKeyLAOZGHMWIWPEPJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.92
Rot. Bonds11

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

1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone (PubChem CID 118287142) has the molecular formula C27H39F3O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
PubChem CID118287142
Molecular FormulaC27H39F3O3
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
SMILESCCCC1CCC(COC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C27H39F3O3/c1-3-5-18-6-8-20(9-7-18)17-33-21-12-10-19(11-13-21)16-23(31)22-14-15-24(32-4-2)26(28)25(22)27(29)30/h14-15,18-21,27H,3-13,16-17H2,1-2H3
InChIKeyLAOZGHMWIWPEPJ-UHFFFAOYSA-N
XLogP7.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287284
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967376
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
CID 118287112
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone (CID 118287142) is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone is CCCC1CCC(COC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone?
The InChIKey is LAOZGHMWIWPEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O3/c1-3-5-18-6-8-20(9-7-18)17-33-21-12-10-19(11-13-21)16-23(31)22-14-15-24(32-4-2)26(28)25(22)27(29)30/h14-15,18-21,27H,3-13,16-17H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone?
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone has a molecular weight of 468.60 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone is sourced from PubChem (CID 118287142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).