2-fluoro-2,2-dinitroacetaldehyde

C2HFN2O5 — CID 88797653

IUPAC2-fluoro-2,2-dinitroacetaldehyde
SMILESO=CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HFN2O5/c3-2(1-6,4(7)8)5(9)10/h1H
InChIKeyPJDUXWJGZQMFHP-UHFFFAOYSA-N
MW152.04 g/mol
LogP-0.64
Rot. Bonds3

About 2-fluoro-2,2-dinitroacetaldehyde

2-fluoro-2,2-dinitroacetaldehyde (PubChem CID 88797653) has the molecular formula C2HFN2O5 and a molecular weight of 152.04 g/mol. Its IUPAC name is 2-fluoro-2,2-dinitroacetaldehyde.

Molecular Properties

Compound Name2-fluoro-2,2-dinitroacetaldehyde
PubChem CID88797653
Molecular FormulaC2HFN2O5
Molecular Weight152.04 g/mol
Exact Mass151.99
IUPAC Name2-fluoro-2,2-dinitroacetaldehyde
SMILESO=CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2HFN2O5/c3-2(1-6,4(7)8)5(9)10/h1H
InChIKeyPJDUXWJGZQMFHP-UHFFFAOYSA-N
XLogP-0.64
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.04
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-fluoro-1-nitroethanol
CID 19069852
1,2-dichloro-1,1,2-trifluoro-2-nitroethane
CID 23278501
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
2,2-difluoro-2-nitroacetonitrile
CID 12695934
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2-fluoro-1,2,2-trinitroethanol
CID 87384308
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414
(1,1,2,2-tetrafluoro-2-nitroethyl) hypofluorite
CID 23233313
2,2-difluoro-2-iodoacetaldehyde
CID 122680830
copper;nitroformaldehyde
CID 174703670
trinitromethylmercury(1+)
CID 4275595
2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal
CID 173460104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,2-dinitroacetaldehyde?
The IUPAC name of 2-fluoro-2,2-dinitroacetaldehyde (CID 88797653) is 2-fluoro-2,2-dinitroacetaldehyde.
What is the SMILES notation for 2-fluoro-2,2-dinitroacetaldehyde?
The canonical SMILES for 2-fluoro-2,2-dinitroacetaldehyde is O=CC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-fluoro-2,2-dinitroacetaldehyde?
The InChIKey is PJDUXWJGZQMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HFN2O5/c3-2(1-6,4(7)8)5(9)10/h1H.
What are the key properties of 2-fluoro-2,2-dinitroacetaldehyde?
2-fluoro-2,2-dinitroacetaldehyde has a molecular weight of 152.04 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,2-dinitroacetaldehyde is sourced from PubChem (CID 88797653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).