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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Related Compounds

4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 43673138
N-[(2,6-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 78997610
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79579399
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412293
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 43673183
4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 43229242
4-(difluoromethylsulfanyl)-N-[(2,4-difluorophenyl)methyl]aniline
CID 43673053
3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414271
4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
CID 60678344
N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 62086078

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).