3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol

C12H2F7NO3 — CID 169031222

IUPAC3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
SMILESO=[N+]([O-])c1c(O)cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C12H2F7NO3/c13-2-1-3(21)12(20(22)23)8(16)4(2)5-6(14)9(17)11(19)10(18)7(5)15/h1,21H
InChIKeyKRELYCQBXIQREX-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.94
Rot. Bonds2

About 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol

3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol (PubChem CID 169031222) has the molecular formula C12H2F7NO3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
PubChem CID169031222
Molecular FormulaC12H2F7NO3
Molecular Weight341.14 g/mol
Exact Mass340.99
IUPAC Name3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
SMILESO=[N+]([O-])c1c(O)cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C12H2F7NO3/c13-2-1-3(21)12(20(22)23)8(16)4(2)5-6(14)9(17)11(19)10(18)7(5)15/h1,21H
InChIKeyKRELYCQBXIQREX-UHFFFAOYSA-N
XLogP3.94
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 175575752
1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 139110937
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
3,4,5-trifluoro-2-nitrophenol;1,2,3-trifluoro-4-nitro-5-prop-2-enoxybenzene
CID 158101511
2,5-dinitrobenzene-1,3-diol
CID 89183388
5-amino-2,3,4-trinitrophenol
CID 174982117
2,3,4-trifluoro-5-nitrophenol
CID 131582853
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The IUPAC name of 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol (CID 169031222) is 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol.
What is the SMILES notation for 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The canonical SMILES for 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol is O=[N+]([O-])c1c(O)cc(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The InChIKey is KRELYCQBXIQREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F7NO3/c13-2-1-3(21)12(20(22)23)8(16)4(2)5-6(14)9(17)11(19)10(18)7(5)15/h1,21H.
What are the key properties of 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol has a molecular weight of 341.14 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol is sourced from PubChem (CID 169031222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).