2,2-difluoro-3-nitropropanoic acid

C3H3F2NO4 — CID 87346601

IUPAC2,2-difluoro-3-nitropropanoic acid
SMILESO=C(O)C(F)(F)C[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO4/c4-3(5,2(7)8)1-6(9)10/h1H2,(H,7,8)
InChIKeyICNLBLJTPHEQIK-UHFFFAOYSA-N
MW155.06 g/mol
LogP-0.02
Rot. Bonds3

About 2,2-difluoro-3-nitropropanoic acid

2,2-difluoro-3-nitropropanoic acid (PubChem CID 87346601) has the molecular formula C3H3F2NO4 and a molecular weight of 155.06 g/mol. Its IUPAC name is 2,2-difluoro-3-nitropropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-nitropropanoic acid
PubChem CID87346601
Molecular FormulaC3H3F2NO4
Molecular Weight155.06 g/mol
Exact Mass155.00
IUPAC Name2,2-difluoro-3-nitropropanoic acid
SMILESO=C(O)C(F)(F)C[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO4/c4-3(5,2(7)8)1-6(9)10/h1H2,(H,7,8)
InChIKeyICNLBLJTPHEQIK-UHFFFAOYSA-N
XLogP-0.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.06
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,1-dibromo-1-fluoro-2-nitroethane
CID 18956719
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-chloro-2-fluoro-1-nitropropane
CID 12921665
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
2,2-difluoro-5,5-dimethylhexanoic acid
CID 83855276
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
2,2,3-trinitropropane-1,1,1-triol
CID 141229840
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
2-nitroacetyl fluoride
CID 22614011
CID 88765184
CID 88765184

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-nitropropanoic acid?
The IUPAC name of 2,2-difluoro-3-nitropropanoic acid (CID 87346601) is 2,2-difluoro-3-nitropropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-nitropropanoic acid?
The canonical SMILES for 2,2-difluoro-3-nitropropanoic acid is O=C(O)C(F)(F)C[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-3-nitropropanoic acid?
The InChIKey is ICNLBLJTPHEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2NO4/c4-3(5,2(7)8)1-6(9)10/h1H2,(H,7,8).
What are the key properties of 2,2-difluoro-3-nitropropanoic acid?
2,2-difluoro-3-nitropropanoic acid has a molecular weight of 155.06 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-nitropropanoic acid is sourced from PubChem (CID 87346601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).