5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline

C17H20FNS — CID 163601529

IUPAC5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline
SMILESCCSc1cc(NCc2ccccc2C)c(F)cc1C
InChIInChI=1S/C17H20FNS/c1-4-20-17-10-16(15(18)9-13(17)3)19-11-14-8-6-5-7-12(14)2/h5-10,19H,4,11H2,1-3H3
InChIKeyGYBNNPVVTBNURH-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.17
Rot. Bonds5

About 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline

5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline (PubChem CID 163601529) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline
PubChem CID163601529
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline
SMILESCCSc1cc(NCc2ccccc2C)c(F)cc1C
InChIInChI=1S/C17H20FNS/c1-4-20-17-10-16(15(18)9-13(17)3)19-11-14-8-6-5-7-12(14)2/h5-10,19H,4,11H2,1-3H3
InChIKeyGYBNNPVVTBNURH-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline?
The IUPAC name of 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline (CID 163601529) is 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline.
What is the SMILES notation for 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline?
The canonical SMILES for 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline is CCSc1cc(NCc2ccccc2C)c(F)cc1C.
What is the InChIKey of 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline?
The InChIKey is GYBNNPVVTBNURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS/c1-4-20-17-10-16(15(18)9-13(17)3)19-11-14-8-6-5-7-12(14)2/h5-10,19H,4,11H2,1-3H3.
What are the key properties of 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline?
5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline has a molecular weight of 289.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-fluoro-4-methyl-N-[(2-methylphenyl)methyl]aniline is sourced from PubChem (CID 163601529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).