N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide

C11H9BrF3NO2 — CID 104700780

IUPACN-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide
SMILESO=C(CBr)C(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9BrF3NO2/c12-6-8(17)9(7-4-2-1-3-5-7)16-10(18)11(13,14)15/h1-5,9H,6H2,(H,16,18)
InChIKeyHUIOTVDJDZZRQK-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.37
Rot. Bonds4

About N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide

N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide (PubChem CID 104700780) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide
PubChem CID104700780
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC NameN-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide
SMILESO=C(CBr)C(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H9BrF3NO2/c12-6-8(17)9(7-4-2-1-3-5-7)16-10(18)11(13,14)15/h1-5,9H,6H2,(H,16,18)
InChIKeyHUIOTVDJDZZRQK-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide 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

2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
(2R)-2-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylacetic acid
CID 62845633
(2R)-2-(3-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 11086585
N-[(1S)-2-(benzylamino)-1-phenylethyl]-2,2,2-trifluoroacetamide
CID 130678853
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 96582816
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
2,2,2-trifluoro-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 62733554
(2R)-2-[[2-(ethylamino)-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 62836836

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide (CID 104700780) is N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide is O=C(CBr)C(NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide?
The InChIKey is HUIOTVDJDZZRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-6-8(17)9(7-4-2-1-3-5-7)16-10(18)11(13,14)15/h1-5,9H,6H2,(H,16,18).
What are the key properties of N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide?
N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide has a molecular weight of 324.10 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-oxo-1-phenylpropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104700780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).