3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

C12H13BrF3NO — CID 113385199

IUPAC3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-8(17-11(18)6-7-13)9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyMDMXXYJQRMEUQV-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.67
Rot. Bonds4

About 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 113385199) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID113385199
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCBr)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-8(17-11(18)6-7-13)9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyMDMXXYJQRMEUQV-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 46449013
4-pyrazol-1-yl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94345249
N-[3-oxo-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propyl]furan-3-carboxamide
CID 46431327
2,2,3,3-tetrafluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 103732673
4-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 51965439

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (CID 113385199) is 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is CC(NC(=O)CCBr)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is MDMXXYJQRMEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(17-11(18)6-7-13)9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 324.14 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 113385199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).