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

C31H45F3O — CID 118287285

IUPAC1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H45F3O/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-19-27(28(35)4-2)29(30(26)32)31(33)34/h18-25,31H,3-17H2,1-2H3
InChIKeyCREVEYBUESCPKR-UHFFFAOYSA-N
MW490.69 g/mol
LogP10.04
Rot. Bonds8

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

1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one (PubChem CID 118287285) has the molecular formula C31H45F3O and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
PubChem CID118287285
Molecular FormulaC31H45F3O
Molecular Weight490.69 g/mol
Exact Mass490.34
IUPAC Name1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H45F3O/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-19-27(28(35)4-2)29(30(26)32)31(33)34/h18-25,31H,3-17H2,1-2H3
InChIKeyCREVEYBUESCPKR-UHFFFAOYSA-N
XLogP10.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
CID 118287289
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331721
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-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
1-[2-hydroxy-4-(4-propylcyclohexyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 58942432
1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one
CID 58942534
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one (CID 118287285) is 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one is CCCC1CCC(C2CCC(C3CCC(c4ccc(C(=O)CC)c(C(F)F)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
The InChIKey is CREVEYBUESCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3O/c1-3-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-19-27(28(35)4-2)29(30(26)32)31(33)34/h18-25,31H,3-17H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one?
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one has a molecular weight of 490.69 g/mol, XLogP of 10.04, 8 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-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one is sourced from PubChem (CID 118287285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).