2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide

C11H11BrF3NO — CID 139330806

IUPAC2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1ccc(CBr)cc1)NCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c12-6-9-3-1-8(2-4-9)5-10(17)16-7-11(13,14)15/h1-4H,5-7H2,(H,16,17)
InChIKeyAEKDBGYQEOCYSB-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 139330806) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID139330806
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1ccc(CBr)cc1)NCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c12-6-9-3-1-8(2-4-9)5-10(17)16-7-11(13,14)15/h1-4H,5-7H2,(H,16,17)
InChIKeyAEKDBGYQEOCYSB-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide 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-(4-acetamidophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 9263287
N-[[4-(bromomethyl)phenyl]methyl]-2-(4-bromophenyl)acetamide
CID 107233703
2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid
CID 120537771
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 2450536
4-(bromomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106290959
2-(2-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51072880
2-(4-aminophenyl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 60946474
4-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 47102738
2-[4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]phenyl]-N-ethylacetamide;ethane;propane
CID 170603085
5-methyl-N-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1,2-oxazole-4-carboxamide
CID 71806329
N-[2-(2-bromoethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114309403
N-(2,2,2-trifluoroethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18105578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 139330806) is 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cc1ccc(CBr)cc1)NCC(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AEKDBGYQEOCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c12-6-9-3-1-8(2-4-9)5-10(17)16-7-11(13,14)15/h1-4H,5-7H2,(H,16,17).
What are the key properties of 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 310.11 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 139330806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).