3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C12H12Br2F3NO2 — CID 107492573

IUPAC3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCBr)CC(F)(F)F)cc1Br
InChIInChI=1S/C12H12Br2F3NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3
InChIKeyVYUMGRVNOWKEKK-UHFFFAOYSA-N
MW419.04 g/mol
LogP3.86
Rot. Bonds5

About 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide

3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 107492573) has the molecular formula C12H12Br2F3NO2 and a molecular weight of 419.04 g/mol. Its IUPAC name is 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID107492573
Molecular FormulaC12H12Br2F3NO2
Molecular Weight419.04 g/mol
Exact Mass416.92
IUPAC Name3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCBr)CC(F)(F)F)cc1Br
InChIInChI=1S/C12H12Br2F3NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3
InChIKeyVYUMGRVNOWKEKK-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 107481321
N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492036
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
N-(2-bromoethyl)-4-chloro-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492674
3-bromo-N-butyl-N-ethyl-4-methoxybenzamide
CID 60667723
N-(2-bromoethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492577
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61025267
3,4-dimethoxy-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51094556
N-butyl-4-(difluoromethoxy)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 55661909
N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide
CID 80660405
3-bromo-4-methoxy-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61040728
3-amino-4-methoxy-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 61109632

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 107492573) is 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1ccc(C(=O)N(CCBr)CC(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VYUMGRVNOWKEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F3NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 419.04 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 107492573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).