2-(2,2-difluoroethylsulfanyl)-4-methylaniline

C9H11F2NS — CID 79142218

IUPAC2-(2,2-difluoroethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCC(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-6-2-3-7(12)8(4-6)13-5-9(10)11/h2-4,9H,5,12H2,1H3
InChIKeyODRBLLJBQJAHHO-UHFFFAOYSA-N
MW203.26 g/mol
LogP2.93
Rot. Bonds3

About 2-(2,2-difluoroethylsulfanyl)-4-methylaniline

2-(2,2-difluoroethylsulfanyl)-4-methylaniline (PubChem CID 79142218) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfanyl)-4-methylaniline
PubChem CID79142218
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-(2,2-difluoroethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)c(SCC(F)F)c1
InChIInChI=1S/C9H11F2NS/c1-6-2-3-7(12)8(4-6)13-5-9(10)11/h2-4,9H,5,12H2,1H3
InChIKeyODRBLLJBQJAHHO-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 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 ≤ 52.93
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-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
CID 79142305
4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79142963
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
CID 130741881
2-(2-amino-5-methylphenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134479
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043509

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfanyl)-4-methylaniline?
The IUPAC name of 2-(2,2-difluoroethylsulfanyl)-4-methylaniline (CID 79142218) is 2-(2,2-difluoroethylsulfanyl)-4-methylaniline.
What is the SMILES notation for 2-(2,2-difluoroethylsulfanyl)-4-methylaniline?
The canonical SMILES for 2-(2,2-difluoroethylsulfanyl)-4-methylaniline is Cc1ccc(N)c(SCC(F)F)c1.
What is the InChIKey of 2-(2,2-difluoroethylsulfanyl)-4-methylaniline?
The InChIKey is ODRBLLJBQJAHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c1-6-2-3-7(12)8(4-6)13-5-9(10)11/h2-4,9H,5,12H2,1H3.
What are the key properties of 2-(2,2-difluoroethylsulfanyl)-4-methylaniline?
2-(2,2-difluoroethylsulfanyl)-4-methylaniline has a molecular weight of 203.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79142218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).