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

C12H2F7NO3 — CID 175575752

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

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

3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol (PubChem CID 175575752) has the molecular formula C12H2F7NO3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol.

Molecular Properties

Compound Name3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
PubChem CID175575752
Molecular FormulaC12H2F7NO3
Molecular Weight341.14 g/mol
Exact Mass340.99
IUPAC Name3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
SMILESO=[N+]([O-])c1c(O)c(F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C12H2F7NO3/c13-3-1-2(5(14)11(12(3)21)20(22)23)4-6(15)8(17)10(19)9(18)7(4)16/h1,21H
InChIKeyDMJOHDUKTOMCIM-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

1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 139110937
3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 169031222
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
2,3,5,6-tetrafluoro-4-(2,3,5-trifluoro-4-hydroxyphenyl)phenol
CID 22178275
5-fluoro-2,4,6-trinitrobenzene-1,3-diol;hydroxylamine
CID 175487013
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
5-bromo-4-fluoro-2-hydroxy-3-nitrobenzoic acid
CID 86097483
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
6-[(1R)-1-amino-2-hydroxyethyl]-4-chloro-3-fluoro-2-nitrophenol
CID 66515519
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The IUPAC name of 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol (CID 175575752) is 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol.
What is the SMILES notation for 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The canonical SMILES for 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol is O=[N+]([O-])c1c(O)c(F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
The InChIKey is DMJOHDUKTOMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F7NO3/c13-3-1-2(5(14)11(12(3)21)20(22)23)4-6(15)8(17)10(19)9(18)7(4)16/h1,21H.
What are the key properties of 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol?
3,6-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 3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol is sourced from PubChem (CID 175575752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).