4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine

C9H12ClFN2S — CID 103553880

IUPAC4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
SMILESCC(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H12ClFN2S/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4H,12-13H2,1-2H3
InChIKeyQSNMCNAWGXIPPH-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.14
Rot. Bonds2

About 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine

4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine (PubChem CID 103553880) has the molecular formula C9H12ClFN2S and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
PubChem CID103553880
Molecular FormulaC9H12ClFN2S
Molecular Weight234.73 g/mol
Exact Mass234.04
IUPAC Name4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
SMILESCC(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H12ClFN2S/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4H,12-13H2,1-2H3
InChIKeyQSNMCNAWGXIPPH-UHFFFAOYSA-N
XLogP3.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553859
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
4-chloro-5-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzene-1,3-diamine
CID 103553856
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
CID 103553867
4-chloro-5-fluoro-6-(1,2,4-thiadiazol-5-ylsulfanyl)benzene-1,3-diamine
CID 103553925
4-chloro-5-fluoro-6-pyrazin-2-ylsulfanylbenzene-1,3-diamine
CID 103553904
5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
5-chloro-6-fluoro-1-N-methyl-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553397
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine (CID 103553880) is 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine is CC(C)Sc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine?
The InChIKey is QSNMCNAWGXIPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2S/c1-4(2)14-9-6(13)3-5(12)7(10)8(9)11/h3-4H,12-13H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine?
4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine has a molecular weight of 234.73 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 103553880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).