1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene

C12H6F3NO2 — CID 46314527

IUPAC1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(F)c1-c1ccccc1F
InChIInChI=1S/C12H6F3NO2/c13-8-4-2-1-3-7(8)11-10(16(17)18)6-5-9(14)12(11)15/h1-6H
InChIKeyKBYRCSGJLMKBSK-UHFFFAOYSA-N
MW253.18 g/mol
LogP3.68
Rot. Bonds2

About 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene

1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene (PubChem CID 46314527) has the molecular formula C12H6F3NO2 and a molecular weight of 253.18 g/mol. Its IUPAC name is 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
PubChem CID46314527
Molecular FormulaC12H6F3NO2
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(F)c1-c1ccccc1F
InChIInChI=1S/C12H6F3NO2/c13-8-4-2-1-3-7(8)11-10(16(17)18)6-5-9(14)12(11)15/h1-6H
InChIKeyKBYRCSGJLMKBSK-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,3-trifluoro-4-(2-nitrophenyl)benzene
CID 141419715
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
CID 176548420
4-(2,3-difluorophenyl)-2-nitrophenol
CID 53221638
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
8-(2-fluoro-6-nitrophenyl)naphthalen-1-ol
CID 162462407
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
2-chloro-4-(2-fluorophenyl)-6-nitroaniline
CID 59280101
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
azanylidyneazanium;1-fluoro-2-nitrobenzene;tetrafluoroborate
CID 88846875
2-(2,3-difluorophenyl)-4-methyl-5-nitropyridine
CID 170837722

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene?
The IUPAC name of 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene (CID 46314527) is 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene.
What is the SMILES notation for 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene?
The canonical SMILES for 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(F)c(F)c1-c1ccccc1F.
What is the InChIKey of 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene?
The InChIKey is KBYRCSGJLMKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO2/c13-8-4-2-1-3-7(8)11-10(16(17)18)6-5-9(14)12(11)15/h1-6H.
What are the key properties of 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene?
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene has a molecular weight of 253.18 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene is sourced from PubChem (CID 46314527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).