4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine

C10H13FN2O2S — CID 175294684

IUPAC4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1ccc(C2CCS(=O)(=O)C2)c(F)c1N
InChIInChI=1S/C10H13FN2O2S/c11-9-7(1-2-8(12)10(9)13)6-3-4-16(14,15)5-6/h1-2,6H,3-5,12-13H2
InChIKeyFRMUAEQLWGGUBZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.89
Rot. Bonds1

About 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine

4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 175294684) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
PubChem CID175294684
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1ccc(C2CCS(=O)(=O)C2)c(F)c1N
InChIInChI=1S/C10H13FN2O2S/c11-9-7(1-2-8(12)10(9)13)6-3-4-16(14,15)5-6/h1-2,6H,3-5,12-13H2
InChIKeyFRMUAEQLWGGUBZ-UHFFFAOYSA-N
XLogP0.89
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-fluorobenzene-1,2-diamine
CID 174232109
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-(1,1-dioxothian-4-yl)aniline
CID 105483189
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridin-5-amine
CID 117131128
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141245
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
2-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117131133
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 79772868
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
3-(1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyrimidin-6-amine
CID 117103385

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine (CID 175294684) is 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine is Nc1ccc(C2CCS(=O)(=O)C2)c(F)c1N.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is FRMUAEQLWGGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-9-7(1-2-8(12)10(9)13)6-3-4-16(14,15)5-6/h1-2,6H,3-5,12-13H2.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine has a molecular weight of 244.29 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 175294684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).