N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide

C12H13F2NO — CID 112725264

IUPACN-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
SMILESCC=CC(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO/c1-3-4-12(16)15(2)8-9-5-6-10(13)11(14)7-9/h3-7H,8H2,1-2H3
InChIKeyOGVQEAPWGVYFGA-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.50
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide

N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide (PubChem CID 112725264) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
PubChem CID112725264
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
SMILESCC=CC(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO/c1-3-4-12(16)15(2)8-9-5-6-10(13)11(14)7-9/h3-7H,8H2,1-2H3
InChIKeyOGVQEAPWGVYFGA-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
CID 115172325
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
CID 112727359
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
N-[(4-ethoxyphenyl)methyl]-N-methylbut-2-enamide
CID 78906847
(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide
CID 138459893
1-amino-N-[(3,4-difluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119717238
2-(2-aminoethoxy)-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 79473671

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide (CID 112725264) is N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide is CC=CC(=O)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide?
The InChIKey is OGVQEAPWGVYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-4-12(16)15(2)8-9-5-6-10(13)11(14)7-9/h3-7H,8H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide?
N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide has a molecular weight of 225.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 112725264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).