1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one

C17H20F4O — CID 131991209

IUPAC1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC(C)CC2)c(F)c1C(F)(F)F
InChIInChI=1S/C17H20F4O/c1-3-14(22)13-9-8-12(11-6-4-10(2)5-7-11)16(18)15(13)17(19,20)21/h8-11H,3-7H2,1-2H3
InChIKeyGUFJLVMKNWTAPX-UHFFFAOYSA-N
MW316.34 g/mol
LogP5.73
Rot. Bonds3

About 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one

1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 131991209) has the molecular formula C17H20F4O and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID131991209
Molecular FormulaC17H20F4O
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C2CCC(C)CC2)c(F)c1C(F)(F)F
InChIInChI=1S/C17H20F4O/c1-3-14(22)13-9-8-12(11-6-4-10(2)5-7-11)16(18)15(13)17(19,20)21/h8-11H,3-7H2,1-2H3
InChIKeyGUFJLVMKNWTAPX-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991210
1-[2-hydroxy-4-(4-propylcyclohexyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 58942432
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
CID 118287037
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 118287217
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one
CID 70870218
4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]cyclohexan-1-one
CID 143909524
(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
CID 20683383

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one (CID 131991209) is 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1ccc(C2CCC(C)CC2)c(F)c1C(F)(F)F.
What is the InChIKey of 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is GUFJLVMKNWTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O/c1-3-14(22)13-9-8-12(11-6-4-10(2)5-7-11)16(18)15(13)17(19,20)21/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one?
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 316.34 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 131991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).