1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone

C14H9BrFNO3 — CID 61056068

IUPAC1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C14H9BrFNO3/c15-11-5-10(6-12(16)8-11)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2
InChIKeyJROMZERBGIJJQH-UHFFFAOYSA-N
MW338.13 g/mol
LogP3.92
Rot. Bonds4

About 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone

1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone (PubChem CID 61056068) has the molecular formula C14H9BrFNO3 and a molecular weight of 338.13 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
PubChem CID61056068
Molecular FormulaC14H9BrFNO3
Molecular Weight338.13 g/mol
Exact Mass336.97
IUPAC Name1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C14H9BrFNO3/c15-11-5-10(6-12(16)8-11)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2
InChIKeyJROMZERBGIJJQH-UHFFFAOYSA-N
XLogP3.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

2-(2-nitrophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65098515
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
1-(3-bromo-5-fluorophenyl)-2-(2,3-difluorophenyl)ethanone
CID 66425414
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056069
1-(2-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 12909590
1-(3-bromo-5-fluorophenyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 66423629
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 61056070
1-(4-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61055886
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 80536629

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone (CID 61056068) is 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone?
The InChIKey is JROMZERBGIJJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO3/c15-11-5-10(6-12(16)8-11)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone?
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone has a molecular weight of 338.13 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 61056068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).