4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline

C16H17F2NS — CID 78997334

IUPAC4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
SMILESCc1cccc(C)c1CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H17F2NS/c1-11-4-3-5-12(2)15(11)10-19-13-6-8-14(9-7-13)20-16(17)18/h3-9,16,19H,10H2,1-2H3
InChIKeyWRRGMGVOHNHKAA-UHFFFAOYSA-N
MW293.38 g/mol
LogP5.23
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline

4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline (PubChem CID 78997334) has the molecular formula C16H17F2NS and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
PubChem CID78997334
Molecular FormulaC16H17F2NS
Molecular Weight293.38 g/mol
Exact Mass293.10
IUPAC Name4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
SMILESCc1cccc(C)c1CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H17F2NS/c1-11-4-3-5-12(2)15(11)10-19-13-6-8-14(9-7-13)20-16(17)18/h3-9,16,19H,10H2,1-2H3
InChIKeyWRRGMGVOHNHKAA-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline (CID 78997334) is 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline is Cc1cccc(C)c1CNc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline?
The InChIKey is WRRGMGVOHNHKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NS/c1-11-4-3-5-12(2)15(11)10-19-13-6-8-14(9-7-13)20-16(17)18/h3-9,16,19H,10H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline?
4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline has a molecular weight of 293.38 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 78997334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).