N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide

C12H12BrF2NO2 — CID 123851938

IUPACN-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide
SMILESCC(=COCC(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H12BrF2NO2/c1-8(6-18-7-11(14)15)12(17)16-10-4-2-9(13)3-5-10/h2-6,11H,7H2,1H3,(H,16,17)
InChIKeyXVHRMTGFKALGMN-UHFFFAOYSA-N
MW320.13 g/mol
LogP3.57
Rot. Bonds5

About N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide

N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide (PubChem CID 123851938) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide
PubChem CID123851938
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC NameN-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide
SMILESCC(=COCC(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H12BrF2NO2/c1-8(6-18-7-11(14)15)12(17)16-10-4-2-9(13)3-5-10/h2-6,11H,7H2,1H3,(H,16,17)
InChIKeyXVHRMTGFKALGMN-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(4-bromophenyl)but-2-enamide
CID 54554257
N-(2-acetamidoethyl)-N'-(4-bromophenyl)oxamide
CID 47226214
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
CID 54298724
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
(E)-N-(4-fluorophenyl)-2-methyl-3-phenoxyprop-2-enamide
CID 59498087
(Z)-3-(4-bromophenyl)-N-(4-fluorophenyl)-2-methoxyprop-2-enamide
CID 56968638
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
5-amino-N-(4-bromophenyl)hexanamide
CID 82848125
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide?
The IUPAC name of N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide (CID 123851938) is N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide?
The canonical SMILES for N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide is CC(=COCC(F)F)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide?
The InChIKey is XVHRMTGFKALGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c1-8(6-18-7-11(14)15)12(17)16-10-4-2-9(13)3-5-10/h2-6,11H,7H2,1H3,(H,16,17).
What are the key properties of N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide?
N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide has a molecular weight of 320.13 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2,2-difluoroethoxy)-2-methylprop-2-enamide is sourced from PubChem (CID 123851938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).