[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid

C8H8F2NO5P — CID 11666169

IUPAC[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid
SMILESCc1ccc(C(F)(F)P(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8F2NO5P/c1-5-2-3-6(7(4-5)11(12)13)8(9,10)17(14,15)16/h2-4H,1H3,(H2,14,15,16)
InChIKeyWNGSMLIHVPUVKD-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.13
Rot. Bonds3

About [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid

[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid (PubChem CID 11666169) has the molecular formula C8H8F2NO5P and a molecular weight of 267.12 g/mol. Its IUPAC name is [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid
PubChem CID11666169
Molecular FormulaC8H8F2NO5P
Molecular Weight267.12 g/mol
Exact Mass267.01
IUPAC Name[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid
SMILESCc1ccc(C(F)(F)P(=O)(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8F2NO5P/c1-5-2-3-6(7(4-5)11(12)13)8(9,10)17(14,15)16/h2-4H,1H3,(H2,14,15,16)
InChIKeyWNGSMLIHVPUVKD-UHFFFAOYSA-N
XLogP2.13
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
4-methyl-2-nitrophenolate
CID 6989903
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
cyano-(5-methyl-2-nitrophenyl)phosphinic acid
CID 67552975
sodium 4-methyl-2-nitrophenolate
CID 12989561
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001
[fluorooxy-[(4-methyl-2-nitrophenyl)methyl]phosphoryl] hypofluorite
CID 174548246
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085

Frequently Asked Questions

What is the IUPAC name of [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid?
The IUPAC name of [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid (CID 11666169) is [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid.
What is the SMILES notation for [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid?
The canonical SMILES for [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid is Cc1ccc(C(F)(F)P(=O)(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid?
The InChIKey is WNGSMLIHVPUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2NO5P/c1-5-2-3-6(7(4-5)11(12)13)8(9,10)17(14,15)16/h2-4H,1H3,(H2,14,15,16).
What are the key properties of [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid?
[difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid has a molecular weight of 267.12 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(4-methyl-2-nitrophenyl)methyl]phosphonic acid is sourced from PubChem (CID 11666169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).