1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone

C34H51F3O2 — CID 118287284

IUPAC1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(CC(=O)c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C34H51F3O2/c1-3-5-23-7-9-25(10-8-23)21-30(38)29-19-20-31(33(35)32(29)34(36)37)39-22-26-13-17-28(18-14-26)27-15-11-24(6-4-2)12-16-27/h19-20,23-28,34H,3-18,21-22H2,1-2H3
InChIKeyMWZCRDOQBLNJHW-UHFFFAOYSA-N
MW548.77 g/mol
LogP10.73
Rot. Bonds12

About 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone

1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone (PubChem CID 118287284) has the molecular formula C34H51F3O2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
PubChem CID118287284
Molecular FormulaC34H51F3O2
Molecular Weight548.77 g/mol
Exact Mass548.38
IUPAC Name1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(CC(=O)c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)c(F)c2C(F)F)CC1
InChIInChI=1S/C34H51F3O2/c1-3-5-23-7-9-25(10-8-23)21-30(38)29-19-20-31(33(35)32(29)34(36)37)39-22-26-13-17-28(18-14-26)27-15-11-24(6-4-2)12-16-27/h19-20,23-28,34H,3-18,21-22H2,1-2H3
InChIKeyMWZCRDOQBLNJHW-UHFFFAOYSA-N
XLogP10.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
CID 118283756
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
CID 118287289
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
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)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone (CID 118287284) is 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone is CCCC1CCC(CC(=O)c2ccc(OCC3CCC(C4CCC(CCC)CC4)CC3)c(F)c2C(F)F)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone?
The InChIKey is MWZCRDOQBLNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3O2/c1-3-5-23-7-9-25(10-8-23)21-30(38)29-19-20-31(33(35)32(29)34(36)37)39-22-26-13-17-28(18-14-26)27-15-11-24(6-4-2)12-16-27/h19-20,23-28,34H,3-18,21-22H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone?
1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone has a molecular weight of 548.77 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone is sourced from PubChem (CID 118287284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).