2-(4-fluorobenzoyl)-3-methyliminobutanenitrile

C12H11FN2O — CID 54363212

IUPAC2-(4-fluorobenzoyl)-3-methyliminobutanenitrile
SMILESC/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-8(15-2)11(7-14)12(16)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3/b15-8+
InChIKeyUNYKKNWQOCHOAI-OVCLIPMQSA-N
MW218.23 g/mol
LogP2.24
Rot. Bonds3

About 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile

2-(4-fluorobenzoyl)-3-methyliminobutanenitrile (PubChem CID 54363212) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile.

Molecular Properties

Compound Name2-(4-fluorobenzoyl)-3-methyliminobutanenitrile
PubChem CID54363212
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name2-(4-fluorobenzoyl)-3-methyliminobutanenitrile
SMILESC/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-8(15-2)11(7-14)12(16)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3/b15-8+
InChIKeyUNYKKNWQOCHOAI-OVCLIPMQSA-N
XLogP2.24
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile?
The IUPAC name of 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile (CID 54363212) is 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile.
What is the SMILES notation for 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile?
The canonical SMILES for 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile is C/N=C(\C)C(C#N)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile?
The InChIKey is UNYKKNWQOCHOAI-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8(15-2)11(7-14)12(16)9-3-5-10(13)6-4-9/h3-6,11H,1-2H3/b15-8+.
What are the key properties of 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile?
2-(4-fluorobenzoyl)-3-methyliminobutanenitrile has a molecular weight of 218.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzoyl)-3-methyliminobutanenitrile is sourced from PubChem (CID 54363212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).