5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane

C20H36F2O2 — CID 118592240

IUPAC5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane
SMILESCCCC(C)CCCC1CCC(C2CCC(OC)C(F)C2F)CO1
InChIInChI=1S/C20H36F2O2/c1-4-6-14(2)7-5-8-16-10-9-15(13-24-16)17-11-12-18(23-3)20(22)19(17)21/h14-20H,4-13H2,1-3H3
InChIKeySCSMKLNABYWUMB-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.49
Rot. Bonds8

About 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane

5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane (PubChem CID 118592240) has the molecular formula C20H36F2O2 and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane
PubChem CID118592240
Molecular FormulaC20H36F2O2
Molecular Weight346.50 g/mol
Exact Mass346.27
IUPAC Name5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane
SMILESCCCC(C)CCCC1CCC(C2CCC(OC)C(F)C2F)CO1
InChIInChI=1S/C20H36F2O2/c1-4-6-14(2)7-5-8-16-10-9-15(13-24-16)17-11-12-18(23-3)20(22)19(17)21/h14-20H,4-13H2,1-3H3
InChIKeySCSMKLNABYWUMB-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane?
The IUPAC name of 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane (CID 118592240) is 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane?
The canonical SMILES for 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane is CCCC(C)CCCC1CCC(C2CCC(OC)C(F)C2F)CO1.
What is the InChIKey of 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane?
The InChIKey is SCSMKLNABYWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2O2/c1-4-6-14(2)7-5-8-16-10-9-15(13-24-16)17-11-12-18(23-3)20(22)19(17)21/h14-20H,4-13H2,1-3H3.
What are the key properties of 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane?
5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane has a molecular weight of 346.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane is sourced from PubChem (CID 118592240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).