2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone

C19H21BrF3NO2 — CID 142099858

IUPAC2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone
SMILESCC.CNC(=O)CBr.O=C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H9F3O.C3H6BrNO.C2H6/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10;1-5-3(6)2-4;1-2/h1-9H;2H2,1H3,(H,5,6);1-2H3
InChIKeyIMNNQQMVMSMAAA-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.09
Rot. Bonds3

About 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone

2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 142099858) has the molecular formula C19H21BrF3NO2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone
PubChem CID142099858
Molecular FormulaC19H21BrF3NO2
Molecular Weight432.28 g/mol
Exact Mass431.07
IUPAC Name2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone
SMILESCC.CNC(=O)CBr.O=C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H9F3O.C3H6BrNO.C2H6/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10;1-5-3(6)2-4;1-2/h1-9H;2H2,1H3,(H,5,6);1-2H3
InChIKeyIMNNQQMVMSMAAA-UHFFFAOYSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
(4-phenoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 163987169
(3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 55120964
(3,5-dibromophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 107976795
(4-bromo-3,5-dimethylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 114329543
[2-(2-hydroxypropan-2-yl)phenyl]-phenylmethanone
CID 15254692
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(3-chlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62802145
(3-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62801807
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-methyl-2-(methylamino)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 116566489

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone (CID 142099858) is 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone is CC.CNC(=O)CBr.O=C(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is IMNNQQMVMSMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O.C3H6BrNO.C2H6/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10;1-5-3(6)2-4;1-2/h1-9H;2H2,1H3,(H,5,6);1-2H3.
What are the key properties of 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone?
2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 432.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methylacetamide;ethane;phenyl-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142099858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).