3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine

C13H12F2N2S — CID 62531616

IUPAC3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1cccc(Nc2c(N)ccc(F)c2F)c1
InChIInChI=1S/C13H12F2N2S/c1-18-9-4-2-3-8(7-9)17-13-11(16)6-5-10(14)12(13)15/h2-7,17H,16H2,1H3
InChIKeyYEBPKTPXJWXRGE-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.01
Rot. Bonds3

About 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine

3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine (PubChem CID 62531616) has the molecular formula C13H12F2N2S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine
PubChem CID62531616
Molecular FormulaC13H12F2N2S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1cccc(Nc2c(N)ccc(F)c2F)c1
InChIInChI=1S/C13H12F2N2S/c1-18-9-4-2-3-8(7-9)17-13-11(16)6-5-10(14)12(13)15/h2-7,17H,16H2,1H3
InChIKeyYEBPKTPXJWXRGE-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.01
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

6-methyl-2-N-(3-methylsulfanylphenyl)pyridine-2,3-diamine
CID 79020854
5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
CID 60874791
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
6-N-(3-methylsulfanylphenyl)pyridine-2,6-diamine
CID 80647295
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
4-amino-N-ethyl-3-(3-methylsulfanylanilino)benzamide
CID 63360686
2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine
CID 82857399
3-fluoro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 115125585
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
CID 107192597
2-N,2-N-dimethyl-4-N-(3-methylsulfanylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80768872
6-N-(3-methylsulfanylphenyl)quinoline-5,6-diamine
CID 43809585
1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003729

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine (CID 62531616) is 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine is CSc1cccc(Nc2c(N)ccc(F)c2F)c1.
What is the InChIKey of 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine?
The InChIKey is YEBPKTPXJWXRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2S/c1-18-9-4-2-3-8(7-9)17-13-11(16)6-5-10(14)12(13)15/h2-7,17H,16H2,1H3.
What are the key properties of 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine?
3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine has a molecular weight of 266.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 62531616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).