N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide

C12H13BrF3NO — CID 80665083

IUPACN-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
SMILESCC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-8(13)7-17(2)11(18)9-5-3-4-6-10(9)12(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyNNVDMPZJVHHUNF-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.56
Rot. Bonds3

About N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide

N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 80665083) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID80665083
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
SMILESCC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-8(13)7-17(2)11(18)9-5-3-4-6-10(9)12(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyNNVDMPZJVHHUNF-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80678208
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
N-[(4-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 112792620
3-bromo-N-(2-bromopropyl)-N,2-dimethylbenzamide
CID 80666003
N-(2-bromopropyl)-2-hydroxy-N,3-dimethylbenzamide
CID 80666341
N-(3-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 43136696
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
2-[butan-2-yl-[2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 60827561
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
N-(2-hydroxypropyl)-N-methyl-2-sulfanylbenzamide
CID 107028256
N-(2-bromopropyl)-4-fluoro-2-hydroxy-N-methylbenzamide
CID 107016758
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(trifluoromethyl)benzamide
CID 27783992

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide (CID 80665083) is N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide is CC(Br)CN(C)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is NNVDMPZJVHHUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(13)7-17(2)11(18)9-5-3-4-6-10(9)12(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide?
N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 324.14 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 80665083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).