4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine

C12H8ClF3N2S — CID 103553867

IUPAC4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
SMILESNc1cc(N)c(Sc2ccc(F)c(F)c2)c(F)c1Cl
InChIInChI=1S/C12H8ClF3N2S/c13-10-8(17)4-9(18)12(11(10)16)19-5-1-2-6(14)7(15)3-5/h1-4H,17-18H2
InChIKeyPPHKIGJCHGGPIX-UHFFFAOYSA-N
MW304.72 g/mol
LogP4.07
Rot. Bonds2

About 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine

4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine (PubChem CID 103553867) has the molecular formula C12H8ClF3N2S and a molecular weight of 304.72 g/mol. Its IUPAC name is 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
PubChem CID103553867
Molecular FormulaC12H8ClF3N2S
Molecular Weight304.72 g/mol
Exact Mass304.00
IUPAC Name4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine
SMILESNc1cc(N)c(Sc2ccc(F)c(F)c2)c(F)c1Cl
InChIInChI=1S/C12H8ClF3N2S/c13-10-8(17)4-9(18)12(11(10)16)19-5-1-2-6(14)7(15)3-5/h1-4H,17-18H2
InChIKeyPPHKIGJCHGGPIX-UHFFFAOYSA-N
XLogP4.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 54.07
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-2-(3,4-difluorophenyl)sulfanylaniline
CID 113315968
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
CID 103553880
4-chloro-5-fluoro-6-pyrazin-2-ylsulfanylbenzene-1,3-diamine
CID 103553904
4-chloro-5-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzene-1,3-diamine
CID 103553856
4-chloro-5-fluoro-6-(1,2,4-thiadiazol-5-ylsulfanyl)benzene-1,3-diamine
CID 103553925
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
4-(3,4-difluorophenyl)sulfanyl-6-methylpyrimidin-2-amine
CID 112724397
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553859
2-(3,4-difluorophenyl)sulfanyl-4,6-difluoroaniline
CID 115507603
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
CID 81283065
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine?
The IUPAC name of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine (CID 103553867) is 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine is Nc1cc(N)c(Sc2ccc(F)c(F)c2)c(F)c1Cl.
What is the InChIKey of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine?
The InChIKey is PPHKIGJCHGGPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2S/c13-10-8(17)4-9(18)12(11(10)16)19-5-1-2-6(14)7(15)3-5/h1-4H,17-18H2.
What are the key properties of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine?
4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine has a molecular weight of 304.72 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 103553867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).