2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone

C14H8BrF2NO3 — CID 79758652

IUPAC2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H8BrF2NO3/c15-9-3-1-2-8(6-9)7-12(19)13-10(16)4-5-11(14(13)17)18(20)21/h1-6H,7H2
InChIKeyWJORCRSABGNGLT-UHFFFAOYSA-N
MW356.12 g/mol
LogP4.06
Rot. Bonds4

About 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone

2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone (PubChem CID 79758652) has the molecular formula C14H8BrF2NO3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
PubChem CID79758652
Molecular FormulaC14H8BrF2NO3
Molecular Weight356.12 g/mol
Exact Mass354.97
IUPAC Name2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H8BrF2NO3/c15-9-3-1-2-8(6-9)7-12(19)13-10(16)4-5-11(14(13)17)18(20)21/h1-6H,7H2
InChIKeyWJORCRSABGNGLT-UHFFFAOYSA-N
XLogP4.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 54.06
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-(4-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79757958
1-(2,6-difluoro-3-nitrophenyl)-2-(4-fluorophenyl)ethanone
CID 79757959
2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
CID 65462426
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
N-[(3-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534010
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrobenzoyl)-3-phenylmethoxyimidazolidin-4-one
CID 130405726
(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone
CID 175523250
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-(3-bromophenyl)acetate
CID 3608673

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone (CID 79758652) is 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone is O=C(Cc1cccc(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone?
The InChIKey is WJORCRSABGNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO3/c15-9-3-1-2-8(6-9)7-12(19)13-10(16)4-5-11(14(13)17)18(20)21/h1-6H,7H2.
What are the key properties of 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone?
2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone has a molecular weight of 356.12 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone is sourced from PubChem (CID 79758652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).