1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane

C21H36F2O — CID 19842878

IUPAC1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C21H36F2O/c1-2-3-4-5-6-15-24-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22)23/h16-20H,2-15H2,1H3
InChIKeyPZCSCQJUSGONIE-UHFFFAOYSA-N
MW342.51 g/mol
LogP7.12
Rot. Bonds9

About 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane

1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane (PubChem CID 19842878) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
PubChem CID19842878
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
SMILESCCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C21H36F2O/c1-2-3-4-5-6-15-24-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22)23/h16-20H,2-15H2,1H3
InChIKeyPZCSCQJUSGONIE-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 57.12
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

1-(2,2-Difluoroethenoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 15376156
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026514
1-Ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026535
1-Octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026562
1-Pentoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026563
1-Heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026566
1-(4-Butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane
CID 19026573
1-Cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane
CID 19026583
1-Decoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026587
1-Heptoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026589
1-Octoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026591

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane (CID 19842878) is 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane is CCCCCCCOC1CCC(C2CCC(C=C(F)F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane?
The InChIKey is PZCSCQJUSGONIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O/c1-2-3-4-5-6-15-24-20-13-11-19(12-14-20)18-9-7-17(8-10-18)16-21(22)23/h16-20H,2-15H2,1H3.
What are the key properties of 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane?
1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane has a molecular weight of 342.51 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane is sourced from PubChem (CID 19842878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).