2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C16H13BrF3NO — CID 118222623

IUPAC2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13BrF3NO/c17-9-15(22)21-10-11-2-1-3-13(8-11)12-4-6-14(7-5-12)16(18,19)20/h1-8H,9-10H2,(H,21,22)
InChIKeyBYISXCPQIIYZIX-UHFFFAOYSA-N
MW372.18 g/mol
LogP4.38
Rot. Bonds4

About 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 118222623) has the molecular formula C16H13BrF3NO and a molecular weight of 372.18 g/mol. Its IUPAC name is 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID118222623
Molecular FormulaC16H13BrF3NO
Molecular Weight372.18 g/mol
Exact Mass371.01
IUPAC Name2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(CBr)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13BrF3NO/c17-9-15(22)21-10-11-2-1-3-13(8-11)12-4-6-14(7-5-12)16(18,19)20/h1-8H,9-10H2,(H,21,22)
InChIKeyBYISXCPQIIYZIX-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 54.38
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

2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70824654
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87548997
2-(2-aminoethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 79463391
2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide
CID 90384268

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 118222623) is 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(CBr)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is BYISXCPQIIYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO/c17-9-15(22)21-10-11-2-1-3-13(8-11)12-4-6-14(7-5-12)16(18,19)20/h1-8H,9-10H2,(H,21,22).
What are the key properties of 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 372.18 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 118222623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).