2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile

C18H27F2NO2 — CID 71200833

IUPAC2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C2COC(C3CC(F)C(C#N)C(F)C3)OC2)CC1
InChIInChI=1S/C18H27F2NO2/c1-11-2-4-12(5-3-11)14-9-22-18(23-10-14)13-6-16(19)15(8-21)17(20)7-13/h11-18H,2-7,9-10H2,1H3
InChIKeyPKBXQYPGOZAXAI-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.03
Rot. Bonds2

About 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile

2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile (PubChem CID 71200833) has the molecular formula C18H27F2NO2 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile
PubChem CID71200833
Molecular FormulaC18H27F2NO2
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C2COC(C3CC(F)C(C#N)C(F)C3)OC2)CC1
InChIInChI=1S/C18H27F2NO2/c1-11-2-4-12(5-3-11)14-9-22-18(23-10-14)13-6-16(19)15(8-21)17(20)7-13/h11-18H,2-7,9-10H2,1H3
InChIKeyPKBXQYPGOZAXAI-UHFFFAOYSA-N
XLogP4.03
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile (CID 71200833) is 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile is CC1CCC(C2COC(C3CC(F)C(C#N)C(F)C3)OC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is PKBXQYPGOZAXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2NO2/c1-11-2-4-12(5-3-11)14-9-22-18(23-10-14)13-6-16(19)15(8-21)17(20)7-13/h11-18H,2-7,9-10H2,1H3.
What are the key properties of 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile?
2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 327.42 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 71200833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).