1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene

C12H6BrF2NO3 — CID 113325465

IUPAC1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C12H6BrF2NO3/c13-7-1-3-9(4-2-7)19-11-6-8(14)5-10(15)12(11)16(17)18/h1-6H
InChIKeyCPPBGPGVIALEMR-UHFFFAOYSA-N
MW330.08 g/mol
LogP4.43
Rot. Bonds3

About 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene

1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene (PubChem CID 113325465) has the molecular formula C12H6BrF2NO3 and a molecular weight of 330.08 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene
PubChem CID113325465
Molecular FormulaC12H6BrF2NO3
Molecular Weight330.08 g/mol
Exact Mass328.95
IUPAC Name1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C12H6BrF2NO3/c13-7-1-3-9(4-2-7)19-11-6-8(14)5-10(15)12(11)16(17)18/h1-6H
InChIKeyCPPBGPGVIALEMR-UHFFFAOYSA-N
XLogP4.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 54.43
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

[4-(3,5-difluoro-2-nitrophenoxy)phenyl]methanamine
CID 106485742
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
CID 167433375
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
3-(4-bromo-3-fluorophenoxy)-2-nitrobenzonitrile
CID 104717483
1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
CID 118470642

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene?
The IUPAC name of 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene (CID 113325465) is 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene?
The canonical SMILES for 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cc(F)cc1Oc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene?
The InChIKey is CPPBGPGVIALEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2NO3/c13-7-1-3-9(4-2-7)19-11-6-8(14)5-10(15)12(11)16(17)18/h1-6H.
What are the key properties of 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene?
1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene has a molecular weight of 330.08 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3,5-difluoro-2-nitrobenzene is sourced from PubChem (CID 113325465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).