2,2-difluoro-3-methyl-4-propyloctanenitrile

C12H21F2N — CID 143472243

IUPAC2,2-difluoro-3-methyl-4-propyloctanenitrile
SMILESCCCCC(CCC)C(C)C(F)(F)C#N
InChIInChI=1S/C12H21F2N/c1-4-6-8-11(7-5-2)10(3)12(13,14)9-15/h10-11H,4-8H2,1-3H3
InChIKeyVAZMASYMMXBBOG-UHFFFAOYSA-N
MW217.30 g/mol
LogP4.39
Rot. Bonds7

About 2,2-difluoro-3-methyl-4-propyloctanenitrile

2,2-difluoro-3-methyl-4-propyloctanenitrile (PubChem CID 143472243) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-4-propyloctanenitrile.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-4-propyloctanenitrile
PubChem CID143472243
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name2,2-difluoro-3-methyl-4-propyloctanenitrile
SMILESCCCCC(CCC)C(C)C(F)(F)C#N
InChIInChI=1S/C12H21F2N/c1-4-6-8-11(7-5-2)10(3)12(13,14)9-15/h10-11H,4-8H2,1-3H3
InChIKeyVAZMASYMMXBBOG-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-4-propyloctanenitrile?
The IUPAC name of 2,2-difluoro-3-methyl-4-propyloctanenitrile (CID 143472243) is 2,2-difluoro-3-methyl-4-propyloctanenitrile.
What is the SMILES notation for 2,2-difluoro-3-methyl-4-propyloctanenitrile?
The canonical SMILES for 2,2-difluoro-3-methyl-4-propyloctanenitrile is CCCCC(CCC)C(C)C(F)(F)C#N.
What is the InChIKey of 2,2-difluoro-3-methyl-4-propyloctanenitrile?
The InChIKey is VAZMASYMMXBBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N/c1-4-6-8-11(7-5-2)10(3)12(13,14)9-15/h10-11H,4-8H2,1-3H3.
What are the key properties of 2,2-difluoro-3-methyl-4-propyloctanenitrile?
2,2-difluoro-3-methyl-4-propyloctanenitrile has a molecular weight of 217.30 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-4-propyloctanenitrile is sourced from PubChem (CID 143472243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).