1,1-difluoro-1-nitropentan-2-one

C5H7F2NO3 — CID 71437020

IUPAC1,1-difluoro-1-nitropentan-2-one
SMILESCCCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C5H7F2NO3/c1-2-3-4(9)5(6,7)8(10)11/h2-3H2,1H3
InChIKeyDZHBXPWNRPUVNJ-UHFFFAOYSA-N
MW167.11 g/mol
LogP1.23
Rot. Bonds4

About 1,1-difluoro-1-nitropentan-2-one

1,1-difluoro-1-nitropentan-2-one (PubChem CID 71437020) has the molecular formula C5H7F2NO3 and a molecular weight of 167.11 g/mol. Its IUPAC name is 1,1-difluoro-1-nitropentan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-nitropentan-2-one
PubChem CID71437020
Molecular FormulaC5H7F2NO3
Molecular Weight167.11 g/mol
Exact Mass167.04
IUPAC Name1,1-difluoro-1-nitropentan-2-one
SMILESCCCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C5H7F2NO3/c1-2-3-4(9)5(6,7)8(10)11/h2-3H2,1H3
InChIKeyDZHBXPWNRPUVNJ-UHFFFAOYSA-N
XLogP1.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 51.23
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-nitropentan-2-one?
The IUPAC name of 1,1-difluoro-1-nitropentan-2-one (CID 71437020) is 1,1-difluoro-1-nitropentan-2-one.
What is the SMILES notation for 1,1-difluoro-1-nitropentan-2-one?
The canonical SMILES for 1,1-difluoro-1-nitropentan-2-one is CCCC(=O)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-1-nitropentan-2-one?
The InChIKey is DZHBXPWNRPUVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO3/c1-2-3-4(9)5(6,7)8(10)11/h2-3H2,1H3.
What are the key properties of 1,1-difluoro-1-nitropentan-2-one?
1,1-difluoro-1-nitropentan-2-one has a molecular weight of 167.11 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-nitropentan-2-one is sourced from PubChem (CID 71437020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).