[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine

C12H15F3N2O2S — CID 105305688

IUPAC[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
SMILESNNC(CC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c13-9-2-1-8(11(14)12(9)15)10(17-16)5-7-3-4-20(18,19)6-7/h1-2,7,10,17H,3-6,16H2
InChIKeyUNWDYGIHVXDKCQ-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.43
Rot. Bonds4

About [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine

[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine (PubChem CID 105305688) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
PubChem CID105305688
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
SMILESNNC(CC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c13-9-2-1-8(11(14)12(9)15)10(17-16)5-7-3-4-20(18,19)6-7/h1-2,7,10,17H,3-6,16H2
InChIKeyUNWDYGIHVXDKCQ-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 106649857
[2-(1,1-dioxothiolan-3-yl)-1-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105302170
[1-(2,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105304658
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
[1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105292536
[2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)ethyl]hydrazine
CID 105292845
[1-(2-bromo-3,4-difluorophenyl)-2-cyclopropylethyl]hydrazine
CID 107541167
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
[2-cyclopentyl-1-(2,3-difluorophenyl)ethyl]hydrazine
CID 105299116
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105137706
N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 106647878

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine?
The IUPAC name of [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine (CID 105305688) is [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine.
What is the SMILES notation for [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine?
The canonical SMILES for [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine is NNC(CC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine?
The InChIKey is UNWDYGIHVXDKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-9-2-1-8(11(14)12(9)15)10(17-16)5-7-3-4-20(18,19)6-7/h1-2,7,10,17H,3-6,16H2.
What are the key properties of [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine?
[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine has a molecular weight of 308.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine is sourced from PubChem (CID 105305688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).