2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

C15H14F3NS — CID 63050545

IUPAC2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCCSc1ccccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NS/c1-2-20-14-6-4-3-5-13(14)19-9-10-7-11(16)15(18)12(17)8-10/h3-8,19H,2,9H2,1H3
InChIKeyUDVLTHWOAUEPNB-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.83
Rot. Bonds5

About 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (PubChem CID 63050545) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
PubChem CID63050545
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESCCSc1ccccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NS/c1-2-20-14-6-4-3-5-13(14)19-9-10-7-11(16)15(18)12(17)8-10/h3-8,19H,2,9H2,1H3
InChIKeyUDVLTHWOAUEPNB-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63051218
N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
CID 114842098
2-ethyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63052031
4-[(2-ethylsulfanylanilino)methyl]benzamide
CID 60936340
N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63646242
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285
2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
CID 60935691
2-ethylsulfanyl-N-pentylaniline
CID 60935079
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
CID 63453308
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfanylaniline
CID 115762792
methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60936456

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (CID 63050545) is 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is CCSc1ccccc1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is UDVLTHWOAUEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-2-20-14-6-4-3-5-13(14)19-9-10-7-11(16)15(18)12(17)8-10/h3-8,19H,2,9H2,1H3.
What are the key properties of 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 63050545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).