1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

C22H39F3O — CID 19026566

IUPAC1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H39F3O/c1-2-3-4-5-6-17-26-21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyADYICBHGSUKHMV-UHFFFAOYSA-N
MW376.55 g/mol
LogP7.68
Rot. Bonds10

About 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026566) has the molecular formula C22H39F3O and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026566
Molecular FormulaC22H39F3O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H39F3O/c1-2-3-4-5-6-17-26-21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyADYICBHGSUKHMV-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 57.68
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-[(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
Dimenthyl ether
CID 23139786
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

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026566) is 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCCCCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is ADYICBHGSUKHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O/c1-2-3-4-5-6-17-26-21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-22(23,24)25/h18-21H,2-17H2,1H3.
What are the key properties of 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 376.55 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).