2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C10H9BrF3NO — CID 16757561

IUPAC2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9BrF3NO/c11-5-9(16)15-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2,(H,15,16)
InChIKeyPMBLWFQYQPOXHG-UHFFFAOYSA-N
MW296.09 g/mol
LogP2.72
Rot. Bonds3

About 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 16757561) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID16757561
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9BrF3NO/c11-5-9(16)15-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2,(H,15,16)
InChIKeyPMBLWFQYQPOXHG-UHFFFAOYSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 16757561) is 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CBr)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is PMBLWFQYQPOXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-5-9(16)15-6-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 296.09 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 16757561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).