4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide

C14H10Br2F2N2O3 — CID 159218449

IUPAC4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide
SMILESCC(=O)Nc1cc(Br)ccc1F.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C8H7BrFNO.C6H3BrFNO2/c1-5(12)11-8-4-6(9)2-3-7(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h2-4H,1H3,(H,11,12);1-3H
InChIKeyKRJKPDQTTRZWRV-UHFFFAOYSA-N
MW452.05 g/mol
LogP5.04
Rot. Bonds2

About 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide

4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide (PubChem CID 159218449) has the molecular formula C14H10Br2F2N2O3 and a molecular weight of 452.05 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide
PubChem CID159218449
Molecular FormulaC14H10Br2F2N2O3
Molecular Weight452.05 g/mol
Exact Mass449.90
IUPAC Name4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide
SMILESCC(=O)Nc1cc(Br)ccc1F.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C8H7BrFNO.C6H3BrFNO2/c1-5(12)11-8-4-6(9)2-3-7(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h2-4H,1H3,(H,11,12);1-3H
InChIKeyKRJKPDQTTRZWRV-UHFFFAOYSA-N
XLogP5.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
N-(4-bromo-2-nitrophenyl)-3-oxobutanamide
CID 4136951
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537
4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
CID 158096795
(4-bromo-2-nitrophenyl)urea
CID 54074030
N-(4-bromo-2-nitrophenyl)-2,2-difluoroacetamide
CID 58381574
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide (CID 159218449) is 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide is CC(=O)Nc1cc(Br)ccc1F.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide?
The InChIKey is KRJKPDQTTRZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO.C6H3BrFNO2/c1-5(12)11-8-4-6(9)2-3-7(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h2-4H,1H3,(H,11,12);1-3H.
What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide?
4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide has a molecular weight of 452.05 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 159218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).