1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene

C12H6BrF2NO2 — CID 102529934

IUPAC1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C12H6BrF2NO2/c13-9-5-6-10(14)11(12(9)15)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyHGBBWAURINCKIX-UHFFFAOYSA-N
MW314.09 g/mol
LogP4.30
Rot. Bonds2

About 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene

1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene (PubChem CID 102529934) has the molecular formula C12H6BrF2NO2 and a molecular weight of 314.09 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene
PubChem CID102529934
Molecular FormulaC12H6BrF2NO2
Molecular Weight314.09 g/mol
Exact Mass312.95
IUPAC Name1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2c(F)ccc(Br)c2F)cc1
InChIInChI=1S/C12H6BrF2NO2/c13-9-5-6-10(14)11(12(9)15)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyHGBBWAURINCKIX-UHFFFAOYSA-N
XLogP4.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,4-difluoro-3-[(4-nitrophenoxy)methyl]benzene
CID 106269937
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-chloro-4-nitrobenzene;ethane
CID 90737802
3-fluoro-5-methoxy-4-(4-nitrophenyl)aniline
CID 178094722
2-bromo-1-nitro-4-(4-nitrophenyl)benzene
CID 71385035
4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
CID 90723883
N-[[4-(3-bromo-2,6-difluorophenyl)phenyl]methyl]ethanamine
CID 106943271
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-bromo-2-(difluoromethoxy)-4-fluoro-3-nitrobenzene
CID 118841609
CID 70381437
CID 70381437

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene (CID 102529934) is 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene is O=[N+]([O-])c1ccc(-c2c(F)ccc(Br)c2F)cc1.
What is the InChIKey of 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene?
The InChIKey is HGBBWAURINCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2NO2/c13-9-5-6-10(14)11(12(9)15)7-1-3-8(4-2-7)16(17)18/h1-6H.
What are the key properties of 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene?
1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene has a molecular weight of 314.09 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-(4-nitrophenyl)benzene is sourced from PubChem (CID 102529934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).