1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane

C23H36F2O — CID 130414821

IUPAC1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
SMILESC=CCOC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F2O/c1-2-15-26-22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-23(24)25/h2,16-22H,1,3-15H2
InChIKeyCRGZXPIZMRFYAI-UHFFFAOYSA-N
MW366.54 g/mol
LogP7.14
Rot. Bonds6

About 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane

1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane (PubChem CID 130414821) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
PubChem CID130414821
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
SMILESC=CCOC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F2O/c1-2-15-26-22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-23(24)25/h2,16-22H,1,3-15H2
InChIKeyCRGZXPIZMRFYAI-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane (CID 130414821) is 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane is C=CCOC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is CRGZXPIZMRFYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O/c1-2-15-26-22-13-11-21(12-14-22)20-9-7-19(8-10-20)18-5-3-17(4-6-18)16-23(24)25/h2,16-22H,1,3-15H2.
What are the key properties of 1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane?
1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 366.54 g/mol, XLogP of 7.14, 6 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-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 130414821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).