3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline

C9H11F2NS — CID 156803142

IUPAC3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline
SMILESCNc1ccc(SC)c(C(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,9,12H,1-2H3
InChIKeySMDARGNRHNKEIF-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.39
Rot. Bonds3

About 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline

3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline (PubChem CID 156803142) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline
PubChem CID156803142
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline
SMILESCNc1ccc(SC)c(C(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,9,12H,1-2H3
InChIKeySMDARGNRHNKEIF-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline (CID 156803142) is 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline is CNc1ccc(SC)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline?
The InChIKey is SMDARGNRHNKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,9,12H,1-2H3.
What are the key properties of 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline?
3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline has a molecular weight of 203.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-methyl-4-methylsulfanylaniline is sourced from PubChem (CID 156803142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).