1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine

C7H9F5N2S — CID 89401746

IUPAC1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine
SMILESCNc1ccc(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C7H9F5N2S/c1-14-7-3-2-5(4-6(7)13)15(8,9,10,11)12/h2-4,14H,13H2,1H3
InChIKeyWOVAYCFOBRQIQI-UHFFFAOYSA-N
MW248.22 g/mol
LogP3.97
Rot. Bonds2

About 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine

1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine (PubChem CID 89401746) has the molecular formula C7H9F5N2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine
PubChem CID89401746
Molecular FormulaC7H9F5N2S
Molecular Weight248.22 g/mol
Exact Mass248.04
IUPAC Name1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine
SMILESCNc1ccc(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C7H9F5N2S/c1-14-7-3-2-5(4-6(7)13)15(8,9,10,11)12/h2-4,14H,13H2,1H3
InChIKeyWOVAYCFOBRQIQI-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-nitroso-4-(pentafluoro-λ6-sulfanyl)aniline
CID 146742531
1-N-methyl-4-[methyl(methylidene)-λ4-sulfanyl]benzene-1,2-diamine
CID 144983496
1-N,4-dimethylbenzene-1,2-diamine;ethane;molecular hydrogen
CID 144996884
1-N-methyl-4-nitrosobenzene-1,2-diamine
CID 88570571
4-(3-aminophenyl)-1-N-methylbenzene-1,2-diamine
CID 68788590
1-N-methyl-4-[(methylideneamino)oxymethyl]benzene-1,2-diamine
CID 89298693
1-N,4-dimethylbenzene-1,2-diamine;2-hydrazinyl-5-methylaniline;methanimine
CID 155700978
1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
CID 160506958
ethane;2-N-methylbenzene-1,2-diamine
CID 91146948
1-N-methyl-4-propan-2-ylsulfonylbenzene-1,2-diamine
CID 72943075
4-(dichloromethylsulfonyl)-1-N-methylbenzene-1,2-diamine
CID 13403122
4-fluoro-2-N,5-dimethylbenzene-1,2-diamine
CID 123370142

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine (CID 89401746) is 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine is CNc1ccc(S(F)(F)(F)(F)F)cc1N.
What is the InChIKey of 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine?
The InChIKey is WOVAYCFOBRQIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5N2S/c1-14-7-3-2-5(4-6(7)13)15(8,9,10,11)12/h2-4,14H,13H2,1H3.
What are the key properties of 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine?
1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine has a molecular weight of 248.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-(pentafluoro-λ6-sulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 89401746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).