2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline

C19H17F3N2OS — CID 167245518

IUPAC2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline
SMILESFC(F)(F)CNCc1ccc(-c2ccco2)c(NSc2ccccc2)c1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)13-23-12-14-8-9-16(18-7-4-10-25-18)17(11-14)24-26-15-5-2-1-3-6-15/h1-11,23-24H,12-13H2
InChIKeyRUZVPAFPSDVBGQ-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.72
Rot. Bonds7

About 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline

2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline (PubChem CID 167245518) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline.

Molecular Properties

Compound Name2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline
PubChem CID167245518
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline
SMILESFC(F)(F)CNCc1ccc(-c2ccco2)c(NSc2ccccc2)c1
InChIInChI=1S/C19H17F3N2OS/c20-19(21,22)13-23-12-14-8-9-16(18-7-4-10-25-18)17(11-14)24-26-15-5-2-1-3-6-15/h1-11,23-24H,12-13H2
InChIKeyRUZVPAFPSDVBGQ-UHFFFAOYSA-N
XLogP5.72
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline?
The IUPAC name of 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline (CID 167245518) is 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline.
What is the SMILES notation for 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline?
The canonical SMILES for 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline is FC(F)(F)CNCc1ccc(-c2ccco2)c(NSc2ccccc2)c1.
What is the InChIKey of 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline?
The InChIKey is RUZVPAFPSDVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c20-19(21,22)13-23-12-14-8-9-16(18-7-4-10-25-18)17(11-14)24-26-15-5-2-1-3-6-15/h1-11,23-24H,12-13H2.
What are the key properties of 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline?
2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline has a molecular weight of 378.42 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline is sourced from PubChem (CID 167245518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).