1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene

C12H3F6NO2 — CID 118826390

IUPAC1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cc(F)ccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3F6NO2/c13-4-1-2-5(6(3-4)19(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H
InChIKeyWTWYYMAYTOHXAA-UHFFFAOYSA-N
MW307.15 g/mol
LogP4.10
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene

1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene (PubChem CID 118826390) has the molecular formula C12H3F6NO2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
PubChem CID118826390
Molecular FormulaC12H3F6NO2
Molecular Weight307.15 g/mol
Exact Mass307.01
IUPAC Name1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cc(F)ccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3F6NO2/c13-4-1-2-5(6(3-4)19(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H
InChIKeyWTWYYMAYTOHXAA-UHFFFAOYSA-N
XLogP4.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
4-(4-fluoro-2-nitrophenyl)pyrimidine
CID 164602570
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-fluoro-2-nitrobenzenediazonium
CID 10352853
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
1-(3-ethoxyphenyl)-4-fluoro-2-nitrobenzene
CID 54506157
sodium 4-fluoro-2-nitrobenzenesulfinate
CID 114287111

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene (CID 118826390) is 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene is O=[N+]([O-])c1cc(F)ccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene?
The InChIKey is WTWYYMAYTOHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F6NO2/c13-4-1-2-5(6(3-4)19(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene?
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene has a molecular weight of 307.15 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene is sourced from PubChem (CID 118826390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).