5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane

C22H37F3O — CID 154524317

IUPAC5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
SMILESCCCCC1CCC(C2CCC(C3CCC(C(F)(F)F)OC3)CC2)CC1
InChIInChI=1S/C22H37F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyOFHVTGBFBPGRAA-UHFFFAOYSA-N
MW374.53 g/mol
LogP7.15
Rot. Bonds5

About 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane

5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane (PubChem CID 154524317) has the molecular formula C22H37F3O and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane.

Molecular Properties

Compound Name5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
PubChem CID154524317
Molecular FormulaC22H37F3O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
SMILESCCCCC1CCC(C2CCC(C3CCC(C(F)(F)F)OC3)CC2)CC1
InChIInChI=1S/C22H37F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyOFHVTGBFBPGRAA-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57322732
2-ethenyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 58620646
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 162548246
1-butyl-4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 58665471
1-butyl-4-[4-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 23534799
1-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
(5R)-5-methyl-2-(trifluoromethyl)oxane
CID 155244319

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane?
The IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane (CID 154524317) is 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane.
What is the SMILES notation for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane?
The canonical SMILES for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane is CCCCC1CCC(C2CCC(C3CCC(C(F)(F)F)OC3)CC2)CC1.
What is the InChIKey of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane?
The InChIKey is OFHVTGBFBPGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h16-21H,2-15H2,1H3.
What are the key properties of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane?
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane has a molecular weight of 374.53 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane is sourced from PubChem (CID 154524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).