1,1-difluoro-1-nitrobutan-2-one

C4H5F2NO3 — CID 45119066

IUPAC1,1-difluoro-1-nitrobutan-2-one
SMILESCCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C4H5F2NO3/c1-2-3(8)4(5,6)7(9)10/h2H2,1H3
InChIKeyYYDVIEHBVHOMML-UHFFFAOYSA-N
MW153.08 g/mol
LogP0.83
Rot. Bonds3

About 1,1-difluoro-1-nitrobutan-2-one

1,1-difluoro-1-nitrobutan-2-one (PubChem CID 45119066) has the molecular formula C4H5F2NO3 and a molecular weight of 153.08 g/mol. Its IUPAC name is 1,1-difluoro-1-nitrobutan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-nitrobutan-2-one
PubChem CID45119066
Molecular FormulaC4H5F2NO3
Molecular Weight153.08 g/mol
Exact Mass153.02
IUPAC Name1,1-difluoro-1-nitrobutan-2-one
SMILESCCC(=O)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C4H5F2NO3/c1-2-3(8)4(5,6)7(9)10/h2H2,1H3
InChIKeyYYDVIEHBVHOMML-UHFFFAOYSA-N
XLogP0.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.08
LogP ≤ 50.83
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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Related Compounds

5,5-Difluoro-5-nitro-2-pentanone
CID 85983313
1-Nitro-1,1-difluoro-2-propanone
CID 15685350
1,1-Difluoro-1-nitropentan-2-one
CID 71437020

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-nitrobutan-2-one?
The IUPAC name of 1,1-difluoro-1-nitrobutan-2-one (CID 45119066) is 1,1-difluoro-1-nitrobutan-2-one.
What is the SMILES notation for 1,1-difluoro-1-nitrobutan-2-one?
The canonical SMILES for 1,1-difluoro-1-nitrobutan-2-one is CCC(=O)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-1-nitrobutan-2-one?
The InChIKey is YYDVIEHBVHOMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO3/c1-2-3(8)4(5,6)7(9)10/h2H2,1H3.
What are the key properties of 1,1-difluoro-1-nitrobutan-2-one?
1,1-difluoro-1-nitrobutan-2-one has a molecular weight of 153.08 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-nitrobutan-2-one is sourced from PubChem (CID 45119066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).