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

C21H29F3O2 — CID 118287316

IUPAC1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(CC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1
InChIInChI=1S/C21H29F3O2/c1-3-5-14-6-8-15(9-7-14)12-18(25)16-10-11-19(26-4-2)17(13-22)20(16)21(23)24/h10-11,14-15,21H,3-9,12-13H2,1-2H3
InChIKeyBAERZNHRSRVCEP-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.67
Rot. Bonds9

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

1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone (PubChem CID 118287316) has the molecular formula C21H29F3O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
PubChem CID118287316
Molecular FormulaC21H29F3O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(CC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1
InChIInChI=1S/C21H29F3O2/c1-3-5-14-6-8-15(9-7-14)12-18(25)16-10-11-19(26-4-2)17(13-22)20(16)21(23)24/h10-11,14-15,21H,3-9,12-13H2,1-2H3
InChIKeyBAERZNHRSRVCEP-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
CID 118287112
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
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
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
CID 118287222
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
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone (CID 118287316) is 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone is CCCC1CCC(CC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone?
The InChIKey is BAERZNHRSRVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-3-5-14-6-8-15(9-7-14)12-18(25)16-10-11-19(26-4-2)17(13-22)20(16)21(23)24/h10-11,14-15,21H,3-9,12-13H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone?
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone has a molecular weight of 370.46 g/mol, XLogP of 6.67, 9 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-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone is sourced from PubChem (CID 118287316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).