3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane

C13H11F4NO4 — CID 145166626

IUPAC3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
SMILESC.O=[N+]([O-])c1c(F)cc(O)cc1F.Oc1cc(F)cc(F)c1
InChIInChI=1S/C6H3F2NO3.C6H4F2O.CH4/c7-4-1-3(10)2-5(8)6(4)9(11)12;7-4-1-5(8)3-6(9)2-4;/h1-2,10H;1-3,9H;1H4
InChIKeyBLFBJGOCTLTOOF-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.89
Rot. Bonds1

About 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane

3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane (PubChem CID 145166626) has the molecular formula C13H11F4NO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane.

Molecular Properties

Compound Name3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
PubChem CID145166626
Molecular FormulaC13H11F4NO4
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Name3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
SMILESC.O=[N+]([O-])c1c(F)cc(O)cc1F.Oc1cc(F)cc(F)c1
InChIInChI=1S/C6H3F2NO3.C6H4F2O.CH4/c7-4-1-3(10)2-5(8)6(4)9(11)12;7-4-1-5(8)3-6(9)2-4;/h1-2,10H;1-3,9H;1H4
InChIKeyBLFBJGOCTLTOOF-UHFFFAOYSA-N
XLogP3.89
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,5-difluorophenol
CID 159284632
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
CID 12700929
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
(3,5-difluoro-4-nitrophenyl)thiourea
CID 169357961
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
N-(3,5-difluoro-4-nitrophenyl)formamide
CID 168653393
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide
CID 175765193
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane?
The IUPAC name of 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane (CID 145166626) is 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane.
What is the SMILES notation for 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane?
The canonical SMILES for 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane is C.O=[N+]([O-])c1c(F)cc(O)cc1F.Oc1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane?
The InChIKey is BLFBJGOCTLTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2NO3.C6H4F2O.CH4/c7-4-1-3(10)2-5(8)6(4)9(11)12;7-4-1-5(8)3-6(9)2-4;/h1-2,10H;1-3,9H;1H4.
What are the key properties of 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane?
3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane has a molecular weight of 321.23 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane is sourced from PubChem (CID 145166626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).