5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine

C13H21FN2S — CID 114124792

IUPAC5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine
SMILESCSCCCCCCNc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2S/c1-17-7-5-3-2-4-6-16-13-9-11(14)8-12(15)10-13/h8-10,16H,2-7,15H2,1H3
InChIKeyRCSSQTRHXNUGKD-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.74
Rot. Bonds8

About 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine

5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine (PubChem CID 114124792) has the molecular formula C13H21FN2S and a molecular weight of 256.39 g/mol. Its IUPAC name is 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine
PubChem CID114124792
Molecular FormulaC13H21FN2S
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC Name5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine
SMILESCSCCCCCCNc1cc(N)cc(F)c1
InChIInChI=1S/C13H21FN2S/c1-17-7-5-3-2-4-6-16-13-9-11(14)8-12(15)10-13/h8-10,16H,2-7,15H2,1H3
InChIKeyRCSSQTRHXNUGKD-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-hexylaniline
CID 10932354
Ethanethiol, 2-(p-fluoroanilino)-
CID 258542
N1-ethylbenzene-1,3-diamine
CID 16069767
N1-propylbenzene-1,3-diamine
CID 12009373
5-fluoro-N1,N1-dimethylbenzene-1,3-diamine
CID 60874784
2-fluoro-N-pentylaniline
CID 6422597
4-Fluoro-N-pentylaniline
CID 18543082
3-fluoro-N-pentylaniline
CID 28580688
N1-(2-fluorophenyl)propane-1,3-diamine
CID 28766533
N1-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 43132746
5-fluoro-N1-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 60875945
3-N-cyclohexyl-4-fluorobenzene-1,3-diamine
CID 82932749

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine (CID 114124792) is 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine is CSCCCCCCNc1cc(N)cc(F)c1.
What is the InChIKey of 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine?
The InChIKey is RCSSQTRHXNUGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2S/c1-17-7-5-3-2-4-6-16-13-9-11(14)8-12(15)10-13/h8-10,16H,2-7,15H2,1H3.
What are the key properties of 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine?
5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine has a molecular weight of 256.39 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-(6-methylsulfanylhexyl)benzene-1,3-diamine is sourced from PubChem (CID 114124792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).