1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane

C21H37F3O — CID 19026639

IUPAC1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane
SMILESCCCOCC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H37F3O/c1-2-15-25-16-20(21(22,23)24)10-6-7-17-11-13-19(14-12-17)18-8-4-3-5-9-18/h17-20H,2-16H2,1H3
InChIKeyKDDRABNLNCTRCZ-UHFFFAOYSA-N
MW362.52 g/mol
LogP7.15
Rot. Bonds9

About 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane

1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane (PubChem CID 19026639) has the molecular formula C21H37F3O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane
PubChem CID19026639
Molecular FormulaC21H37F3O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane
SMILESCCCOCC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H37F3O/c1-2-15-25-16-20(21(22,23)24)10-6-7-17-11-13-19(14-12-17)18-8-4-3-5-9-18/h17-20H,2-16H2,1H3
InChIKeyKDDRABNLNCTRCZ-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 57.15
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

4-(Methoxymethyl)-4'-pentyl-1,1'-bi(cyclohexane)
CID 565313
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'-Bicyclohexyl, 4-(methoxymethyl)-4'-propyl-
CID 565325
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
1-(2,2-Difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 15390289
1-(2-Fluoroethyl)-4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 18344053
1-Ethoxy-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344108
(1-Ethoxy-1,1,2,3,3,3-hexafluoropropan-2-yl)cyclohexane
CID 18725566

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane?
The IUPAC name of 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane (CID 19026639) is 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane is CCCOCC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane?
The InChIKey is KDDRABNLNCTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O/c1-2-15-25-16-20(21(22,23)24)10-6-7-17-11-13-19(14-12-17)18-8-4-3-5-9-18/h17-20H,2-16H2,1H3.
What are the key properties of 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane?
1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane has a molecular weight of 362.52 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane is sourced from PubChem (CID 19026639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).