N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline

C16H15ClF3NS — CID 54037727

IUPACN-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClF3NS/c17-14-10-13(16(18,19)20)6-7-15(14)21-8-9-22-11-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2
InChIKeyVZCNICGFBGDISX-UHFFFAOYSA-N
MW345.82 g/mol
LogP5.70
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline

N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline (PubChem CID 54037727) has the molecular formula C16H15ClF3NS and a molecular weight of 345.82 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline
PubChem CID54037727
Molecular FormulaC16H15ClF3NS
Molecular Weight345.82 g/mol
Exact Mass345.06
IUPAC NameN-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClF3NS/c17-14-10-13(16(18,19)20)6-7-15(14)21-8-9-22-11-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2
InChIKeyVZCNICGFBGDISX-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.82
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline (CID 54037727) is N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCSCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline?
The InChIKey is VZCNICGFBGDISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NS/c17-14-10-13(16(18,19)20)6-7-15(14)21-8-9-22-11-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2.
What are the key properties of N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline?
N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline has a molecular weight of 345.82 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-chloro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 54037727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).