N-(2,2-difluoroethyl)-3-methylsulfanylaniline

C9H11F2NS — CID 60921483

IUPACN-(2,2-difluoroethyl)-3-methylsulfanylaniline
SMILESCSc1cccc(NCC(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-13-8-4-2-3-7(5-8)12-6-9(10)11/h2-5,9,12H,6H2,1H3
InChIKeyUEDWNJJXIQKIIO-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.09
Rot. Bonds4

About N-(2,2-difluoroethyl)-3-methylsulfanylaniline

N-(2,2-difluoroethyl)-3-methylsulfanylaniline (PubChem CID 60921483) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-methylsulfanylaniline
PubChem CID60921483
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC NameN-(2,2-difluoroethyl)-3-methylsulfanylaniline
SMILESCSc1cccc(NCC(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-13-8-4-2-3-7(5-8)12-6-9(10)11/h2-5,9,12H,6H2,1H3
InChIKeyUEDWNJJXIQKIIO-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-methylsulfanylaniline?
The IUPAC name of N-(2,2-difluoroethyl)-3-methylsulfanylaniline (CID 60921483) is N-(2,2-difluoroethyl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-methylsulfanylaniline?
The canonical SMILES for N-(2,2-difluoroethyl)-3-methylsulfanylaniline is CSc1cccc(NCC(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-3-methylsulfanylaniline?
The InChIKey is UEDWNJJXIQKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c1-13-8-4-2-3-7(5-8)12-6-9(10)11/h2-5,9,12H,6H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-3-methylsulfanylaniline?
N-(2,2-difluoroethyl)-3-methylsulfanylaniline has a molecular weight of 203.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-methylsulfanylaniline is sourced from PubChem (CID 60921483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).