(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide

C13H13F2NO2 — CID 138459893

IUPAC(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide
SMILESCc1c(F)cc(CN(C)C(=O)/C=C\C=O)cc1F
InChIInChI=1S/C13H13F2NO2/c1-9-11(14)6-10(7-12(9)15)8-16(2)13(18)4-3-5-17/h3-7H,8H2,1-2H3/b4-3-
InChIKeyGAVKZXZQGFFHSL-ARJAWSKDSA-N
MW253.25 g/mol
LogP1.99
Rot. Bonds4

About (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide

(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide (PubChem CID 138459893) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide
PubChem CID138459893
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide
SMILESCc1c(F)cc(CN(C)C(=O)/C=C\C=O)cc1F
InChIInChI=1S/C13H13F2NO2/c1-9-11(14)6-10(7-12(9)15)8-16(2)13(18)4-3-5-17/h3-7H,8H2,1-2H3/b4-3-
InChIKeyGAVKZXZQGFFHSL-ARJAWSKDSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
CID 112725264
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
N-[(3,4-dimethylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166333
N-methyl-N-[(6-methylnaphthalen-2-yl)methyl]-2-oxoacetamide
CID 115166473
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166392
(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
CID 99705263
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,4-dienamide
CID 102603438
N-[(4-bromophenyl)methyl]-N-methylhexa-2,4-dienamide
CID 60636157
1-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]ethanone
CID 122479981

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide (CID 138459893) is (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide is Cc1c(F)cc(CN(C)C(=O)/C=C\C=O)cc1F.
What is the InChIKey of (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide?
The InChIKey is GAVKZXZQGFFHSL-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-9-11(14)6-10(7-12(9)15)8-16(2)13(18)4-3-5-17/h3-7H,8H2,1-2H3/b4-3-.
What are the key properties of (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide?
(Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 253.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3,5-difluoro-4-methylphenyl)methyl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 138459893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).