1,1-difluoro-1-nitropropan-2-one

C3H3F2NO3 — CID 15685350

IUPAC1,1-difluoro-1-nitropropan-2-one
SMILESCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO3/c1-2(7)3(4,5)6(8)9/h1H3
InChIKeyACPPJCCKDHTQFH-UHFFFAOYSA-N
MW139.06 g/mol
LogP0.44
Rot. Bonds2

About 1,1-difluoro-1-nitropropan-2-one

1,1-difluoro-1-nitropropan-2-one (PubChem CID 15685350) has the molecular formula C3H3F2NO3 and a molecular weight of 139.06 g/mol. Its IUPAC name is 1,1-difluoro-1-nitropropan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-nitropropan-2-one
PubChem CID15685350
Molecular FormulaC3H3F2NO3
Molecular Weight139.06 g/mol
Exact Mass139.01
IUPAC Name1,1-difluoro-1-nitropropan-2-one
SMILESCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO3/c1-2(7)3(4,5)6(8)9/h1H3
InChIKeyACPPJCCKDHTQFH-UHFFFAOYSA-N
XLogP0.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.06
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-nitropropan-2-one?
The IUPAC name of 1,1-difluoro-1-nitropropan-2-one (CID 15685350) is 1,1-difluoro-1-nitropropan-2-one.
What is the SMILES notation for 1,1-difluoro-1-nitropropan-2-one?
The canonical SMILES for 1,1-difluoro-1-nitropropan-2-one is CC(=O)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-1-nitropropan-2-one?
The InChIKey is ACPPJCCKDHTQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2NO3/c1-2(7)3(4,5)6(8)9/h1H3.
What are the key properties of 1,1-difluoro-1-nitropropan-2-one?
1,1-difluoro-1-nitropropan-2-one has a molecular weight of 139.06 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-nitropropan-2-one is sourced from PubChem (CID 15685350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).