1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane

C16H27F3O — CID 15002012

IUPAC1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)20-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyZCQITEYWJSOFEE-UHFFFAOYSA-N
MW292.38 g/mol
LogP5.69
Rot. Bonds4

About 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane

1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (PubChem CID 15002012) has the molecular formula C16H27F3O and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
PubChem CID15002012
Molecular FormulaC16H27F3O
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)20-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyZCQITEYWJSOFEE-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(trans,trans)-4-Propoxy-4'-propyl-1,1'-bicyclohexyl
CID 545355
1-Methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 556851
1,1'-Bicyclohexyl, 4-methoxy-4'-pentyl-
CID 556870
1-Ethoxy-4-(4-pentylcyclohexyl)cyclohexane
CID 559127
(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bicyclohexyl
CID 559130
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
1-Tert-butyl-4-(trifluoromethoxy)cyclohexane
CID 138972410
1-(1,1,2,2,2-Pentafluoroethoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 11198653
(1alpha,1'beta)-4beta-Pentyl-4'alpha-(trifluoromethoxy)-1,1'-bicyclohexane
CID 15002009
1-Methyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002010
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (CID 15002012) is 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The InChIKey is ZCQITEYWJSOFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)20-16(17,18)19/h12-15H,2-11H2,1H3.
What are the key properties of 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane has a molecular weight of 292.38 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 15002012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).