4,4-difluoro-2,6-dimethyloctanenitrile

C10H17F2N — CID 170628994

IUPAC4,4-difluoro-2,6-dimethyloctanenitrile
SMILESCCC(C)CC(F)(F)CC(C)C#N
InChIInChI=1S/C10H17F2N/c1-4-8(2)5-10(11,12)6-9(3)7-13/h8-9H,4-6H2,1-3H3
InChIKeyJGWLGLRQERBYRB-UHFFFAOYSA-N
MW189.25 g/mol
LogP3.61
Rot. Bonds5

About 4,4-difluoro-2,6-dimethyloctanenitrile

4,4-difluoro-2,6-dimethyloctanenitrile (PubChem CID 170628994) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is 4,4-difluoro-2,6-dimethyloctanenitrile.

Molecular Properties

Compound Name4,4-difluoro-2,6-dimethyloctanenitrile
PubChem CID170628994
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name4,4-difluoro-2,6-dimethyloctanenitrile
SMILESCCC(C)CC(F)(F)CC(C)C#N
InChIInChI=1S/C10H17F2N/c1-4-8(2)5-10(11,12)6-9(3)7-13/h8-9H,4-6H2,1-3H3
InChIKeyJGWLGLRQERBYRB-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,7-Dimethyloctanenitrile
CID 170284
3-Methyldodecanonitrile
CID 11970928
2-Propylheptanenitrile
CID 22376131
3-Methyloctanenitrile
CID 3020613
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-2-methylnonanenitrile
CID 102110836
2-Ethylheptanenitrile
CID 21394080
3,5,7-Trimethyloctanenitrile
CID 59562796
2-(4,4-Difluorocyclohexyl)acetonitrile
CID 66859332
6-Methyloctanenitrile
CID 54010622
3-Methyldecanenitrile
CID 3020614
3-Methylundecanonitrile
CID 10702552
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decanenitrile
CID 138976545

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,6-dimethyloctanenitrile?
The IUPAC name of 4,4-difluoro-2,6-dimethyloctanenitrile (CID 170628994) is 4,4-difluoro-2,6-dimethyloctanenitrile.
What is the SMILES notation for 4,4-difluoro-2,6-dimethyloctanenitrile?
The canonical SMILES for 4,4-difluoro-2,6-dimethyloctanenitrile is CCC(C)CC(F)(F)CC(C)C#N.
What is the InChIKey of 4,4-difluoro-2,6-dimethyloctanenitrile?
The InChIKey is JGWLGLRQERBYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N/c1-4-8(2)5-10(11,12)6-9(3)7-13/h8-9H,4-6H2,1-3H3.
What are the key properties of 4,4-difluoro-2,6-dimethyloctanenitrile?
4,4-difluoro-2,6-dimethyloctanenitrile has a molecular weight of 189.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,6-dimethyloctanenitrile is sourced from PubChem (CID 170628994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).