4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine

C13H19FN2OS — CID 103062409

IUPAC4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCCCOc1cc(NC2CCSC2)c(N)cc1F
InChIInChI=1S/C13H19FN2OS/c1-2-4-17-13-7-12(11(15)6-10(13)14)16-9-3-5-18-8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyFUIBZWHCOCUOEV-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds5

About 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine

4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine (PubChem CID 103062409) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
PubChem CID103062409
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCCCOc1cc(NC2CCSC2)c(N)cc1F
InChIInChI=1S/C13H19FN2OS/c1-2-4-17-13-7-12(11(15)6-10(13)14)16-9-3-5-18-8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyFUIBZWHCOCUOEV-UHFFFAOYSA-N
XLogP3.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
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

1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64740895
1-N-(3-ethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 64748812
4-fluoro-1-N-(2-methylcyclopentyl)-5-propoxybenzene-1,2-diamine
CID 63592295
4-(2-amino-5-ethoxy-4-fluoroanilino)cyclohexan-1-ol
CID 63592146
4-fluoro-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062345
4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
CID 103590770
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
CID 83005171
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455
1-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593147
2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63923493
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
CID 107864615
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
CID 63591924

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine (CID 103062409) is 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine is CCCOc1cc(NC2CCSC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
The InChIKey is FUIBZWHCOCUOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-2-4-17-13-7-12(11(15)6-10(13)14)16-9-3-5-18-8-9/h6-7,9,16H,2-5,8,15H2,1H3.
What are the key properties of 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine?
4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine has a molecular weight of 270.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 103062409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).