4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine

C13H12ClFN2S — CID 66078362

IUPAC4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C13H12ClFN2S/c1-18-9-4-2-8(3-5-9)17-13-7-11(15)10(14)6-12(13)16/h2-7,17H,16H2,1H3
InChIKeyBIPNRXWTJSULMV-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.53
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (PubChem CID 66078362) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
PubChem CID66078362
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C13H12ClFN2S/c1-18-9-4-2-8(3-5-9)17-13-7-11(15)10(14)6-12(13)16/h2-7,17H,16H2,1H3
InChIKeyBIPNRXWTJSULMV-UHFFFAOYSA-N
XLogP4.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.53
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

1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66066450
4-chloro-5-fluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 66078169
4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine
CID 115376157
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (CID 66078362) is 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine is CSc1ccc(Nc2cc(F)c(Cl)cc2N)cc1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The InChIKey is BIPNRXWTJSULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-18-9-4-2-8(3-5-9)17-13-7-11(15)10(14)6-12(13)16/h2-7,17H,16H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine has a molecular weight of 282.77 g/mol, XLogP of 4.53, 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-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 66078362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).