(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide

C11H9F2NO3 — CID 144684060

IUPAC(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2NO3/c1-14-10(15)5-3-7-2-4-8-9(6-7)17-11(12,13)16-8/h2-6H,1H3,(H,14,15)/b5-3+
InChIKeyVQLRLKLSKYHUOJ-HWKANZROSA-N
MW241.19 g/mol
LogP1.77
Rot. Bonds2

About (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide

(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide (PubChem CID 144684060) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
PubChem CID144684060
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2NO3/c1-14-10(15)5-3-7-2-4-8-9(6-7)17-11(12,13)16-8/h2-6H,1H3,(H,14,15)/b5-3+
InChIKeyVQLRLKLSKYHUOJ-HWKANZROSA-N
XLogP1.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenamine
CID 131238479
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[4-(2-methoxypyrimidine-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 169494480
(NE)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 23396337
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(4-iodophenyl)-N-methylprop-2-enamide
CID 147337787
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527944
(E)-N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527941
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide (CID 144684060) is (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide is CNC(=O)/C=C/c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
The InChIKey is VQLRLKLSKYHUOJ-HWKANZROSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-14-10(15)5-3-7-2-4-8-9(6-7)17-11(12,13)16-8/h2-6H,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide?
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide has a molecular weight of 241.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 144684060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).