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

C23H33F3O2 — CID 118287112

IUPAC1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
SMILESCCCC1CCC(CCCC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1
InChIInChI=1S/C23H33F3O2/c1-3-6-16-9-11-17(12-10-16)7-5-8-20(27)18-13-14-21(28-4-2)19(15-24)22(18)23(25)26/h13-14,16-17,23H,3-12,15H2,1-2H3
InChIKeyAUQGGMLZOHAMGP-UHFFFAOYSA-N
MW398.51 g/mol
LogP7.45
Rot. Bonds11

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

1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one (PubChem CID 118287112) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
PubChem CID118287112
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
SMILESCCCC1CCC(CCCC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1
InChIInChI=1S/C23H33F3O2/c1-3-6-16-9-11-17(12-10-16)7-5-8-20(27)18-13-14-21(28-4-2)19(15-24)22(18)23(25)26/h13-14,16-17,23H,3-12,15H2,1-2H3
InChIKeyAUQGGMLZOHAMGP-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316
1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
CID 118287222
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
CID 118283756
[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
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
CID 118283673
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one (CID 118287112) is 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one is CCCC1CCC(CCCC(=O)c2ccc(OCC)c(CF)c2C(F)F)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one?
The InChIKey is AUQGGMLZOHAMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O2/c1-3-6-16-9-11-17(12-10-16)7-5-8-20(27)18-13-14-21(28-4-2)19(15-24)22(18)23(25)26/h13-14,16-17,23H,3-12,15H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one?
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one has a molecular weight of 398.51 g/mol, XLogP of 7.45, 11 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]-4-(4-propylcyclohexyl)butan-1-one is sourced from PubChem (CID 118287112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).