N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide

C13H15BrF3NO2 — CID 80678208

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-18(7-9(14)8-20-2)12(19)10-5-3-4-6-11(10)13(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKeyFDBUCMUWDKESQD-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.19
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide

N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 80678208) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID80678208
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-18(7-9(14)8-20-2)12(19)10-5-3-4-6-11(10)13(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKeyFDBUCMUWDKESQD-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.19
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

N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80665083
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
CID 80670555
N-(2-bromo-3-methoxypropyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 103122509
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide (CID 80678208) is N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide is COCC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is FDBUCMUWDKESQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-18(7-9(14)8-20-2)12(19)10-5-3-4-6-11(10)13(15,16)17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 354.17 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 80678208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).