1-(difluoromethylideneamino)propan-2-one

C4H5F2NO — CID 58846702

IUPAC1-(difluoromethylideneamino)propan-2-one
SMILESCC(=O)CN=C(F)F
InChIInChI=1S/C4H5F2NO/c1-3(8)2-7-4(5)6/h2H2,1H3
InChIKeyCRRDRNIKVTVBNM-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.87
Rot. Bonds2

About 1-(difluoromethylideneamino)propan-2-one

1-(difluoromethylideneamino)propan-2-one (PubChem CID 58846702) has the molecular formula C4H5F2NO and a molecular weight of 121.09 g/mol. Its IUPAC name is 1-(difluoromethylideneamino)propan-2-one.

Molecular Properties

Compound Name1-(difluoromethylideneamino)propan-2-one
PubChem CID58846702
Molecular FormulaC4H5F2NO
Molecular Weight121.09 g/mol
Exact Mass121.03
IUPAC Name1-(difluoromethylideneamino)propan-2-one
SMILESCC(=O)CN=C(F)F
InChIInChI=1S/C4H5F2NO/c1-3(8)2-7-4(5)6/h2H2,1H3
InChIKeyCRRDRNIKVTVBNM-UHFFFAOYSA-N
XLogP0.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2-oxopropyl)ethanimidamide
CID 59630572
3-deuteriobutan-2-one
CID 159540848
2-oxopropyliminoazanide
CID 59937174
3-deuteriobutan-2-one;propane
CID 158792015
1-(ethyldiazenyl)propan-2-one
CID 90729472
acetyl fluoride;hydrochloride
CID 157205007
N-[(2Z)-2-[[C-methyl-N-(2-oxopropyl)carbonimidoyl]hydrazinylidene]propyl]acetamide
CID 6017604
propan-2-one;zirconium
CID 87087539
butan-2-one;pentan-3-ol
CID 159181592
alumane;pentane-2,4-dione;zirconium;trihydrate
CID 173133313
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
Lithium pentane-2,4-dione
CID 86735745

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylideneamino)propan-2-one?
The IUPAC name of 1-(difluoromethylideneamino)propan-2-one (CID 58846702) is 1-(difluoromethylideneamino)propan-2-one.
What is the SMILES notation for 1-(difluoromethylideneamino)propan-2-one?
The canonical SMILES for 1-(difluoromethylideneamino)propan-2-one is CC(=O)CN=C(F)F.
What is the InChIKey of 1-(difluoromethylideneamino)propan-2-one?
The InChIKey is CRRDRNIKVTVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO/c1-3(8)2-7-4(5)6/h2H2,1H3.
What are the key properties of 1-(difluoromethylideneamino)propan-2-one?
1-(difluoromethylideneamino)propan-2-one has a molecular weight of 121.09 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylideneamino)propan-2-one is sourced from PubChem (CID 58846702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).