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

C20H33F3O — CID 20810915

IUPAC1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C20H33F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h14-19H,2-13H2,1H3
InChIKeyBGFCUDWXBOPTPA-UHFFFAOYSA-N
MW346.48 g/mol
LogP6.71
Rot. Bonds3

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

1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 20810915) has the molecular formula C20H33F3O and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane
PubChem CID20810915
Molecular FormulaC20H33F3O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C20H33F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h14-19H,2-13H2,1H3
InChIKeyBGFCUDWXBOPTPA-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 56.71
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-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane (CID 20810915) is 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane is CC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is BGFCUDWXBOPTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h14-19H,2-13H2,1H3.
What are the key properties of 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane?
1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 346.48 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 20810915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).