N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride

C9H16FN3O3 — CID 145324111

IUPACN-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride
SMILESCCC(C(=O)NNC(C)=O)N(CC)C(=O)F
InChIInChI=1S/C9H16FN3O3/c1-4-7(13(5-2)9(10)16)8(15)12-11-6(3)14/h7H,4-5H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyLDZLLMSNTTYOTQ-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.34
Rot. Bonds4

About N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride

N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride (PubChem CID 145324111) has the molecular formula C9H16FN3O3 and a molecular weight of 233.24 g/mol. Its IUPAC name is N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride.

Molecular Properties

Compound NameN-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride
PubChem CID145324111
Molecular FormulaC9H16FN3O3
Molecular Weight233.24 g/mol
Exact Mass233.12
IUPAC NameN-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride
SMILESCCC(C(=O)NNC(C)=O)N(CC)C(=O)F
InChIInChI=1S/C9H16FN3O3/c1-4-7(13(5-2)9(10)16)8(15)12-11-6(3)14/h7H,4-5H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyLDZLLMSNTTYOTQ-UHFFFAOYSA-N
XLogP0.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(Hydrazinecarbonyl)propylamino]ethylamino]butanehydrazide
CID 469949
(2S)-2-(2-oxopyrrolidin-1-yl)butanehydrazide
CID 11148119
Fluoroacetyl-l-alanine hydrazide
CID 129730064
2-[Methyl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63574092
3-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63574282
2-[Ethyl(2,2,2-trifluoroethyl)amino]-3-methylbutanehydrazide
CID 63583001
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]propanehydrazide
CID 63583925
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63584109
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63584291
3-Methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63584472
2-[Propyl(2,2,2-trifluoroethyl)amino]propanehydrazide
CID 63584477
2-[Propyl(2,2,2-trifluoroethyl)amino]butanehydrazide
CID 63584480

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride?
The IUPAC name of N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride (CID 145324111) is N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride.
What is the SMILES notation for N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride?
The canonical SMILES for N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride is CCC(C(=O)NNC(C)=O)N(CC)C(=O)F.
What is the InChIKey of N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride?
The InChIKey is LDZLLMSNTTYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O3/c1-4-7(13(5-2)9(10)16)8(15)12-11-6(3)14/h7H,4-5H2,1-3H3,(H,11,14)(H,12,15).
What are the key properties of N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride?
N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride has a molecular weight of 233.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-acetylhydrazinyl)-1-oxobutan-2-yl]-N-ethylcarbamoyl fluoride is sourced from PubChem (CID 145324111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).