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

C18H31F3O — CID 15002009

IUPAC1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H31F3O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyHKCRYVBNCNZJCA-UHFFFAOYSA-N
MW320.44 g/mol
LogP6.47
Rot. Bonds6

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

1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (PubChem CID 15002009) has the molecular formula C18H31F3O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
PubChem CID15002009
Molecular FormulaC18H31F3O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H31F3O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyHKCRYVBNCNZJCA-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
1-Methyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002010
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814
1-(2,2-Difluoroethenoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 15376156

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (CID 15002009) is 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is CCCCCC1CCC(C2CCC(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The InChIKey is HKCRYVBNCNZJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)22-18(19,20)21/h14-17H,2-13H2,1H3.
What are the key properties of 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane has a molecular weight of 320.44 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 15002009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).