4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine

C11H16ClFN2S — CID 107747951

IUPAC4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
SMILESCC(C)C(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN2S/c1-5(2)6(3)16-11-8(15)4-7(14)9(12)10(11)13/h4-6H,14-15H2,1-3H3
InChIKeyWRLUKMXYWAWCSI-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine

4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine (PubChem CID 107747951) has the molecular formula C11H16ClFN2S and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
PubChem CID107747951
Molecular FormulaC11H16ClFN2S
Molecular Weight262.78 g/mol
Exact Mass262.07
IUPAC Name4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
SMILESCC(C)C(C)Sc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H16ClFN2S/c1-5(2)6(3)16-11-8(15)4-7(14)9(12)10(11)13/h4-6H,14-15H2,1-3H3
InChIKeyWRLUKMXYWAWCSI-UHFFFAOYSA-N
XLogP3.78
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.78
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-propan-2-ylsulfanylbenzene-1,3-diamine
CID 103553880
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-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747945
5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747884
4-chloro-5-fluoro-6-(1,2,4-thiadiazol-5-ylsulfanyl)benzene-1,3-diamine
CID 103553925
5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
4-chloro-5-fluoro-6-pyrazin-2-ylsulfanylbenzene-1,3-diamine
CID 103553904
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine (CID 107747951) is 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine is CC(C)C(C)Sc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine?
The InChIKey is WRLUKMXYWAWCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2S/c1-5(2)6(3)16-11-8(15)4-7(14)9(12)10(11)13/h4-6H,14-15H2,1-3H3.
What are the key properties of 4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine?
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine has a molecular weight of 262.78 g/mol, XLogP of 3.78, 3 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-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 107747951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).