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

C12H13BrF3NO — CID 158950212

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

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

3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide (PubChem CID 158950212) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
PubChem CID158950212
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-17(2)11(18)6-4-8-3-5-10(13)9(7-8)12(14,15)16/h3,5,7H,4,6H2,1-2H3
InChIKeyCMZUOUZHMPNCSF-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide (CID 158950212) is 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
The InChIKey is CMZUOUZHMPNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-17(2)11(18)6-4-8-3-5-10(13)9(7-8)12(14,15)16/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 3-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide?
3-[4-bromo-3-(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-[4-bromo-3-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 158950212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).