4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

C17H16F3NO2S — CID 78875500

IUPAC4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2cccc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO2S/c1-24-15-7-5-13(6-8-15)16(22)21-10-12-3-2-4-14(9-12)23-11-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyNVNLSXXDWIGMCK-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.28
Rot. Bonds6

About 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (PubChem CID 78875500) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
PubChem CID78875500
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2cccc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO2S/c1-24-15-7-5-13(6-8-15)16(22)21-10-12-3-2-4-14(9-12)23-11-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyNVNLSXXDWIGMCK-UHFFFAOYSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3-(difluoromethoxy)-4-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55743105
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712102
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
3-(ethylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55714526
2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443
3-(benzylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712150
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78889136
4-(4-acetyl-2-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 55795804
3-(prop-2-enylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712157
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (CID 78875500) is 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is CSc1ccc(C(=O)NCc2cccc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The InChIKey is NVNLSXXDWIGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-24-15-7-5-13(6-8-15)16(22)21-10-12-3-2-4-14(9-12)23-11-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide has a molecular weight of 355.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 78875500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).