2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline

C11H15F2NS — CID 82818042

IUPAC2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)ccc(C)c1F
InChIInChI=1S/C11H15F2NS/c1-8-4-5-9(12)11(10(8)13)14-6-3-7-15-2/h4-5,14H,3,6-7H2,1-2H3
InChIKeyVIEUAGPFUYSPFW-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.44
Rot. Bonds5

About 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline

2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 82818042) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID82818042
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)ccc(C)c1F
InChIInChI=1S/C11H15F2NS/c1-8-4-5-9(12)11(10(8)13)14-6-3-7-15-2/h4-5,14H,3,6-7H2,1-2H3
InChIKeyVIEUAGPFUYSPFW-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline (CID 82818042) is 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1c(F)ccc(C)c1F.
What is the InChIKey of 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is VIEUAGPFUYSPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-8-4-5-9(12)11(10(8)13)14-6-3-7-15-2/h4-5,14H,3,6-7H2,1-2H3.
What are the key properties of 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline?
2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 231.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 82818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).