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

C12H3F6NO2 — CID 134617355

IUPAC1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C12H3F6NO2/c13-7-4(2-1-3-5(7)19(20)21)6-8(14)10(16)12(18)11(17)9(6)15/h1-3H
InChIKeyWSTGKBPLLHKYAD-UHFFFAOYSA-N
MW307.15 g/mol
LogP4.10
Rot. Bonds2

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

1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene (PubChem CID 134617355) 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-(2-fluoro-3-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
PubChem CID134617355
Molecular FormulaC12H3F6NO2
Molecular Weight307.15 g/mol
Exact Mass307.01
IUPAC Name1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C12H3F6NO2/c13-7-4(2-1-3-5(7)19(20)21)6-8(14)10(16)12(18)11(17)9(6)15/h1-3H
InChIKeyWSTGKBPLLHKYAD-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-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
2-fluoro-3-nitrobenzenethiol
CID 150966196
4-(2-fluoro-3-nitrophenyl)-2,5-dimethylpyridazin-3-one
CID 175507495
1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
CID 177075922
2-fluoro-3-nitrobenzonitrile
CID 23291017
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
4-(2-fluoro-3-nitrophenyl)-2-methyltriazole
CID 175500139
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene (CID 134617355) is 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene is O=[N+]([O-])c1cccc(-c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene?
The InChIKey is WSTGKBPLLHKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F6NO2/c13-7-4(2-1-3-5(7)19(20)21)6-8(14)10(16)12(18)11(17)9(6)15/h1-3H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene?
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-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-(2-fluoro-3-nitrophenyl)benzene is sourced from PubChem (CID 134617355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).