4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile

C14H13F2N3O2 — CID 170067132

IUPAC4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
SMILESCC1OCCOC(C)C1c1c(F)c(C#N)nc(C#N)c1F
InChIInChI=1S/C14H13F2N3O2/c1-7-11(8(2)21-4-3-20-7)12-13(15)9(5-17)19-10(6-18)14(12)16/h7-8,11H,3-4H2,1-2H3
InChIKeyLAEGWCMCPFLUHO-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.01
Rot. Bonds1

About 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile

4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile (PubChem CID 170067132) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile.

Molecular Properties

Compound Name4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
PubChem CID170067132
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
SMILESCC1OCCOC(C)C1c1c(F)c(C#N)nc(C#N)c1F
InChIInChI=1S/C14H13F2N3O2/c1-7-11(8(2)21-4-3-20-7)12-13(15)9(5-17)19-10(6-18)14(12)16/h7-8,11H,3-4H2,1-2H3
InChIKeyLAEGWCMCPFLUHO-UHFFFAOYSA-N
XLogP2.01
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile
CID 172578469
3,5-difluoro-4-methylpyridine-2,6-dicarbonitrile
CID 167515078
4-(1,3-dioxolan-2-yl)-3-fluoropyridine-2-carbonitrile
CID 22310819
3-amino-6-[methyl-(2-methyloxolan-3-yl)amino]pyridine-2-carbonitrile
CID 103468909
copper;4-(2,4-dihydroxypentan-3-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
CID 169008909
4,5,6-trichloro-3-fluoropyridine-2-carbonitrile
CID 21270488
3,5-diaminopyrazine-2,6-dicarbonitrile
CID 19022925
6-ethoxy-3,4,5-trifluoropyridine-2-carbonitrile
CID 174754004
4-fluoro-6-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carbonitrile
CID 156862933
3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile
CID 156654737
5-fluoro-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729284
2,3-dimethyl-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 14814457

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile?
The IUPAC name of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile (CID 170067132) is 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile.
What is the SMILES notation for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile?
The canonical SMILES for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile is CC1OCCOC(C)C1c1c(F)c(C#N)nc(C#N)c1F.
What is the InChIKey of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile?
The InChIKey is LAEGWCMCPFLUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-7-11(8(2)21-4-3-20-7)12-13(15)9(5-17)19-10(6-18)14(12)16/h7-8,11H,3-4H2,1-2H3.
What are the key properties of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile?
4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile has a molecular weight of 293.27 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile is sourced from PubChem (CID 170067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).