3-[difluoro(methyl)silyl]-2-ethylbutanenitrile

C7H13F2NSi — CID 140812661

IUPAC3-[difluoro(methyl)silyl]-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)[Si](C)(F)F
InChIInChI=1S/C7H13F2NSi/c1-4-7(5-10)6(2)11(3,8)9/h6-7H,4H2,1-3H3
InChIKeyPERXFHVRWWUKFX-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.94
Rot. Bonds3

About 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile

3-[difluoro(methyl)silyl]-2-ethylbutanenitrile (PubChem CID 140812661) has the molecular formula C7H13F2NSi and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name3-[difluoro(methyl)silyl]-2-ethylbutanenitrile
PubChem CID140812661
Molecular FormulaC7H13F2NSi
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-[difluoro(methyl)silyl]-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)[Si](C)(F)F
InChIInChI=1S/C7H13F2NSi/c1-4-7(5-10)6(2)11(3,8)9/h6-7H,4H2,1-3H3
InChIKeyPERXFHVRWWUKFX-UHFFFAOYSA-N
XLogP2.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-3-hydroxy-4-methylhexanenitrile
CID 79137275
2-ethyl-3-propan-2-yloxybutanenitrile
CID 138703203
2,4-diethyl-3-hydroxyhexanenitrile
CID 79136880
3-(dimethylamino)-2-ethylpentanenitrile
CID 116913659
2-ethyl-3-hydroxyhexanenitrile
CID 79132579
2-[[chloro(dimethyl)silyl]methyl]butanenitrile
CID 140812527
2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 79132496
2-[fluoro(dimethyl)silyl]-3-methylbutanenitrile
CID 140812566
sodium 2-methylbutanenitrile
CID 23346888
decane-2,3,7-tricarbonitrile
CID 175423203
(3-cyano-4-trimethylsilylhexan-2-yl)boronic acid
CID 154164485
2-(difluoromethyl)-4-methylpentanenitrile
CID 105429015

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile?
The IUPAC name of 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile (CID 140812661) is 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile.
What is the SMILES notation for 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile?
The canonical SMILES for 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile is CCC(C#N)C(C)[Si](C)(F)F.
What is the InChIKey of 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile?
The InChIKey is PERXFHVRWWUKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NSi/c1-4-7(5-10)6(2)11(3,8)9/h6-7H,4H2,1-3H3.
What are the key properties of 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile?
3-[difluoro(methyl)silyl]-2-ethylbutanenitrile has a molecular weight of 177.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methyl)silyl]-2-ethylbutanenitrile is sourced from PubChem (CID 140812661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).