(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide

C17H15BrFNO — CID 78781520

IUPAC(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(F)c1)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C17H15BrFNO/c1-20(12-13-5-4-7-15(19)11-13)17(21)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3/b10-9+
InChIKeyCLAMZNSNYZEUHA-MDZDMXLPSA-N
MW348.22 g/mol
LogP4.26
Rot. Bonds4

About (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide

(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 78781520) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID78781520
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(F)c1)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C17H15BrFNO/c1-20(12-13-5-4-7-15(19)11-13)17(21)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3/b10-9+
InChIKeyCLAMZNSNYZEUHA-MDZDMXLPSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.26
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

N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
3-bromo-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 104851856
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 55742689
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide (CID 78781520) is (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide is CN(Cc1cccc(F)c1)C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is CLAMZNSNYZEUHA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-20(12-13-5-4-7-15(19)11-13)17(21)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 348.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[(3-fluorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 78781520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).