[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid

C6H8F3N3O4 — CID 90425869

IUPAC[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3N3O4/c1-2(10-5(15)16)3(13)11-12-4(14)6(7,8)9/h2,10H,1H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeySZJUCQLGLLGTJU-UHFFFAOYSA-N
MW243.14 g/mol
LogP-0.65
Rot. Bonds2

About [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid

[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid (PubChem CID 90425869) has the molecular formula C6H8F3N3O4 and a molecular weight of 243.14 g/mol. Its IUPAC name is [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid
PubChem CID90425869
Molecular FormulaC6H8F3N3O4
Molecular Weight243.14 g/mol
Exact Mass243.05
IUPAC Name[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3N3O4/c1-2(10-5(15)16)3(13)11-12-4(14)6(7,8)9/h2,10H,1H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeySZJUCQLGLLGTJU-UHFFFAOYSA-N
XLogP-0.65
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid
CID 90311881
tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 158763677
N-propyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 62492310
[1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamic acid
CID 90216384
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 88662586
[(2S)-1-(3,3-dimethylbutylamino)-1-oxopropan-2-yl]carbamic acid
CID 142903182
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
2,2,2-trifluoro-N-(1-iodoethyl)acetamide
CID 22138228
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
N-but-3-yn-2-yl-2,2,2-trifluoroacetamide
CID 14025442

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid (CID 90425869) is [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)NNC(=O)C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid?
The InChIKey is SZJUCQLGLLGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O4/c1-2(10-5(15)16)3(13)11-12-4(14)6(7,8)9/h2,10H,1H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid?
[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid has a molecular weight of 243.14 g/mol, XLogP of -0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 90425869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).