N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide

C13H13FN2O — CID 112727359

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
SMILESCC=CC(=O)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C13H13FN2O/c1-3-4-13(17)16(2)9-11-7-10(8-15)5-6-12(11)14/h3-7H,9H2,1-2H3
InChIKeyXCRFODIWUPRFKX-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.23
Rot. Bonds3

About N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide

N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide (PubChem CID 112727359) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
PubChem CID112727359
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
SMILESCC=CC(=O)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C13H13FN2O/c1-3-4-13(17)16(2)9-11-7-10(8-15)5-6-12(11)14/h3-7H,9H2,1-2H3
InChIKeyXCRFODIWUPRFKX-UHFFFAOYSA-N
XLogP2.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302758
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbenzamide
CID 60959792
(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
CID 93371369
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N,2-dimethylpentanamide
CID 60945520
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
3-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 61107144
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60945397
(2S)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61164507
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60945392
5-bromo-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 35382217
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655891

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide (CID 112727359) is N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide is CC=CC(=O)N(C)Cc1cc(C#N)ccc1F.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide?
The InChIKey is XCRFODIWUPRFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-3-4-13(17)16(2)9-11-7-10(8-15)5-6-12(11)14/h3-7H,9H2,1-2H3.
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide?
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide has a molecular weight of 232.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 112727359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).