1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one

C27H37F5O2 — CID 118287222

IUPAC1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
SMILESCCOc1ccc(C(=O)CCCC2CCC(C3CCC(C)CC3)CC2)c(C(F)(F)F)c1C(F)F
InChIInChI=1S/C27H37F5O2/c1-3-34-23-16-15-21(25(27(30,31)32)24(23)26(28)29)22(33)6-4-5-18-9-13-20(14-10-18)19-11-7-17(2)8-12-19/h15-20,26H,3-14H2,1-2H3
InChIKeyRPFMMHLGUBWAFK-UHFFFAOYSA-N
MW488.58 g/mol
LogP9.03
Rot. Bonds9

About 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one

1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one (PubChem CID 118287222) has the molecular formula C27H37F5O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
PubChem CID118287222
Molecular FormulaC27H37F5O2
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Name1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one
SMILESCCOc1ccc(C(=O)CCCC2CCC(C3CCC(C)CC3)CC2)c(C(F)(F)F)c1C(F)F
InChIInChI=1S/C27H37F5O2/c1-3-34-23-16-15-21(25(27(30,31)32)24(23)26(28)29)22(33)6-4-5-18-9-13-20(14-10-18)19-11-7-17(2)8-12-19/h15-20,26H,3-14H2,1-2H3
InChIKeyRPFMMHLGUBWAFK-UHFFFAOYSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one with MolForge

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Related Compounds

1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
CID 118287112
[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
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
CID 118283673
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-methylcyclohexyl)cyclohexyl]ethanol
CID 131991201
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 118287217

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one (CID 118287222) is 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one is CCOc1ccc(C(=O)CCCC2CCC(C3CCC(C)CC3)CC2)c(C(F)(F)F)c1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one?
The InChIKey is RPFMMHLGUBWAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F5O2/c1-3-34-23-16-15-21(25(27(30,31)32)24(23)26(28)29)22(33)6-4-5-18-9-13-20(14-10-18)19-11-7-17(2)8-12-19/h15-20,26H,3-14H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one?
1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one has a molecular weight of 488.58 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-ethoxy-2-(trifluoromethyl)phenyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 118287222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).