N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide

C9H12BrF2N3O — CID 107975497

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(CCBr)CC(F)F)c1
InChIInChI=1S/C9H12BrF2N3O/c1-14-4-7(13-6-14)9(16)15(3-2-10)5-8(11)12/h4,6,8H,2-3,5H2,1H3
InChIKeyJCJAEMFDCMDNTC-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.52
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide (PubChem CID 107975497) has the molecular formula C9H12BrF2N3O and a molecular weight of 296.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide
PubChem CID107975497
Molecular FormulaC9H12BrF2N3O
Molecular Weight296.12 g/mol
Exact Mass295.01
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(CCBr)CC(F)F)c1
InChIInChI=1S/C9H12BrF2N3O/c1-14-4-7(13-6-14)9(16)15(3-2-10)5-8(11)12/h4,6,8H,2-3,5H2,1H3
InChIKeyJCJAEMFDCMDNTC-UHFFFAOYSA-N
XLogP1.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide 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

1-methyl-1H-imidazole-5-carboxamide
CID 2736884
5-bromo-7H,8H-imidazo(1,5-a)pyrazin-8-one
CID 71414471
7-Methylimidazo[1,5-a]pyrazin-8(7h)-one
CID 83681137
5-Bromo-7-methylimidazo[1,5-a]pyrazin-8(7h)-one
CID 118022599
N-cyclopropyl-3-methyl-N-(3-methylpentan-2-yl)imidazole-4-carboxamide
CID 119049404
N-[(3,3-difluorocyclobutyl)methyl]-1-methylimidazole-4-carboxamide
CID 126770942
1-(3-Methylimidazole-4-carbonyl)-3-(2,2,2-trifluoroethyl)imidazolidin-4-one
CID 128438680
N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide
CID 129348592
N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
CID 129348643
(1-methylimidazol-4-yl)-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 129348989
(3,3-difluoropyrrolidin-1-yl)-(2-methyl-1H-imidazol-5-yl)methanone
CID 132291939
1-(2-Fluoroethyl)-2-methylimidazole-4-carboxamide
CID 89157790

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide (CID 107975497) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N(CCBr)CC(F)F)c1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide?
The InChIKey is JCJAEMFDCMDNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3O/c1-14-4-7(13-6-14)9(16)15(3-2-10)5-8(11)12/h4,6,8H,2-3,5H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide has a molecular weight of 296.12 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).