1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one

C33H49F3O — CID 118287289

IUPAC1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H49F3O/c1-3-5-22-6-11-24(12-7-22)26-16-18-27(19-17-26)25-13-8-23(9-14-25)10-15-28-20-21-29(30(37)4-2)31(32(28)34)33(35)36/h20-27,33H,3-19H2,1-2H3
InChIKeyBGZNFOLPQDKNDI-UHFFFAOYSA-N
MW518.75 g/mol
LogP10.51
Rot. Bonds10

About 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one

1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one (PubChem CID 118287289) has the molecular formula C33H49F3O and a molecular weight of 518.75 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
PubChem CID118287289
Molecular FormulaC33H49F3O
Molecular Weight518.75 g/mol
Exact Mass518.37
IUPAC Name1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H49F3O/c1-3-5-22-6-11-24(12-7-22)26-16-18-27(19-17-26)25-13-8-23(9-14-25)10-15-28-20-21-29(30(37)4-2)31(32(28)34)33(35)36/h20-27,33H,3-19H2,1-2H3
InChIKeyBGZNFOLPQDKNDI-UHFFFAOYSA-N
XLogP10.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one with MolForge

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Related Compounds

1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
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
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one (CID 118287289) is 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one is CCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one?
The InChIKey is BGZNFOLPQDKNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3O/c1-3-5-22-6-11-24(12-7-22)26-16-18-27(19-17-26)25-13-8-23(9-14-25)10-15-28-20-21-29(30(37)4-2)31(32(28)34)33(35)36/h20-27,33H,3-19H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one?
1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one has a molecular weight of 518.75 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 118287289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).