2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide

C12H12BrFN2O2 — CID 47082970

IUPAC2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
SMILESCCN(CC#N)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN2O2/c1-2-16(6-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyHRJNPXIJNMVXPF-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.34
Rot. Bonds5

About 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide

2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide (PubChem CID 47082970) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
PubChem CID47082970
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
SMILESCCN(CC#N)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN2O2/c1-2-16(6-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyHRJNPXIJNMVXPF-UHFFFAOYSA-N
XLogP2.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 26266099
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817330
N-(cyanomethyl)-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 94689354
2-(4-bromo-2-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2548228
N-(cyanomethyl)-N-ethyl-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86859490
4-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 34543253
2-(4-bromo-2-fluorophenoxy)-N-ethyl-N-(3-methylphenyl)acetamide
CID 47024393
2-(5-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 60773290
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide (CID 47082970) is 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide is CCN(CC#N)C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide?
The InChIKey is HRJNPXIJNMVXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-2-16(6-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide?
2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide has a molecular weight of 315.14 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide is sourced from PubChem (CID 47082970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).