2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane

C23H38F2O — CID 20599539

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane
SMILESCCC1CCC(CCC2CCC(C3CCC(C=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C23H38F2O/c1-2-17-3-5-18(6-4-17)7-8-20-11-14-22(26-16-20)21-12-9-19(10-13-21)15-23(24)25/h15,17-22H,2-14,16H2,1H3
InChIKeyMIKUATOLIDDUJE-UHFFFAOYSA-N
MW368.55 g/mol
LogP7.36
Rot. Bonds6

About 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane (PubChem CID 20599539) has the molecular formula C23H38F2O and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane
PubChem CID20599539
Molecular FormulaC23H38F2O
Molecular Weight368.55 g/mol
Exact Mass368.29
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane
SMILESCCC1CCC(CCC2CCC(C3CCC(C=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C23H38F2O/c1-2-17-3-5-18(6-4-17)7-8-20-11-14-22(26-16-20)21-12-9-19(10-13-21)15-23(24)25/h15,17-22H,2-14,16H2,1H3
InChIKeyMIKUATOLIDDUJE-UHFFFAOYSA-N
XLogP7.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane (CID 20599539) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane is CCC1CCC(CCC2CCC(C3CCC(C=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane?
The InChIKey is MIKUATOLIDDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O/c1-2-17-3-5-18(6-4-17)7-8-20-11-14-22(26-16-20)21-12-9-19(10-13-21)15-23(24)25/h15,17-22H,2-14,16H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane has a molecular weight of 368.55 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane is sourced from PubChem (CID 20599539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).