3-(1,1-difluoroethyl)-2-methylsulfanylaniline

C9H11F2NS — CID 172605652

IUPAC3-(1,1-difluoroethyl)-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1C(C)(F)F
InChIInChI=1S/C9H11F2NS/c1-9(10,11)6-4-3-5-7(12)8(6)13-2/h3-5H,12H2,1-2H3
InChIKeyZMCILXSHGDXXOG-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.10
Rot. Bonds2

About 3-(1,1-difluoroethyl)-2-methylsulfanylaniline

3-(1,1-difluoroethyl)-2-methylsulfanylaniline (PubChem CID 172605652) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2-methylsulfanylaniline
PubChem CID172605652
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(1,1-difluoroethyl)-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1C(C)(F)F
InChIInChI=1S/C9H11F2NS/c1-9(10,11)6-4-3-5-7(12)8(6)13-2/h3-5H,12H2,1-2H3
InChIKeyZMCILXSHGDXXOG-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
CID 19708062
2-amino-6-(1,1-difluoroethyl)phenol
CID 84654556
3-(2-aminophenyl)-2-methylsulfanylaniline
CID 68788842
(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
CID 139688338
1-[3-(1,1-difluoroethyl)-2-fluorophenyl]-1-iodoethanamine
CID 156547746
1-(1,1-difluoroethyl)-2-fluoro-3-methylbenzene;ethane
CID 165398651
2-tert-butylaniline
CID 159041627
2-N-methyl-3-(trifluoromethyl)benzene-1,2-diamine
CID 121415871
2-(trideuteriomethyl)-3-(trifluoromethyl)aniline
CID 46783174
3-(3-fluoropentan-3-yl)benzene-1,2-diamine
CID 22286916
2-amino-6-(trifluoromethyl)phenol
CID 22272746
1,2-dimethyl-3-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]benzene
CID 123454793

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2-methylsulfanylaniline?
The IUPAC name of 3-(1,1-difluoroethyl)-2-methylsulfanylaniline (CID 172605652) is 3-(1,1-difluoroethyl)-2-methylsulfanylaniline.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2-methylsulfanylaniline?
The canonical SMILES for 3-(1,1-difluoroethyl)-2-methylsulfanylaniline is CSc1c(N)cccc1C(C)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-2-methylsulfanylaniline?
The InChIKey is ZMCILXSHGDXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c1-9(10,11)6-4-3-5-7(12)8(6)13-2/h3-5H,12H2,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-2-methylsulfanylaniline?
3-(1,1-difluoroethyl)-2-methylsulfanylaniline has a molecular weight of 203.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2-methylsulfanylaniline is sourced from PubChem (CID 172605652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).