3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide

C12H13BrF3NO — CID 172652100

IUPAC3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO/c1-17(2)11(18)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3,5,7H,4,6H2,1-2H3
InChIKeyMOWRAIJTXWIWQX-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.49
Rot. Bonds3

About 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide

3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide (PubChem CID 172652100) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
PubChem CID172652100
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO/c1-17(2)11(18)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3,5,7H,4,6H2,1-2H3
InChIKeyMOWRAIJTXWIWQX-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromophenyl)-N,N-dimethylacetamide
CID 4631595
3-(4-(trifluoromethyl)phenyl)-N,N-dimethylpropanamide
CID 44222698
3-(4-bromophenyl)-2-fluoro-N,N-dimethylpropanamide
CID 135391112
(2R,3S)-3-(3-bromo-4-methylphenyl)-N-tert-butyl-2,3-difluoro-2-methylpropanamide
CID 176438920
2-(3-bromophenyl)-N,N-diethylacetamide
CID 57587926
3-(4-bromophenyl)-N,N-dimethylpropanamide
CID 57762821
2-(3-bromo-4-fluorophenyl)-N,N-dimethylacetamide
CID 84583280
(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide
CID 95629440
2-(3-bromo-phenyl)-2-fluoro-N,N-dimethyl-acetamide
CID 59824888
3-(2-bromo-5-fluorophenyl)-2,2,3-trifluoro-N-methoxy-N-methylpropanamide
CID 89677294
6-(4-bromo-2,5-difluorophenyl)-N,N-dimethylhexanamide
CID 118889039
2-[2-bromo-6-(trifluoromethyl)phenyl]-N-methylacetamide
CID 122656472

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide (CID 172652100) is 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The InChIKey is MOWRAIJTXWIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-17(2)11(18)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide has a molecular weight of 324.14 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 172652100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).