2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline

C14H13F3N2S — CID 66385265

IUPAC2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
SMILESNc1ccccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)20-12-7-5-11(6-8-12)19-9-10-3-1-2-4-13(10)18/h1-8,19H,9,18H2
InChIKeyWMFQMJQXTISQTB-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.49
Rot. Bonds4

About 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline

2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline (PubChem CID 66385265) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
PubChem CID66385265
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
SMILESNc1ccccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)20-12-7-5-11(6-8-12)19-9-10-3-1-2-4-13(10)18/h1-8,19H,9,18H2
InChIKeyWMFQMJQXTISQTB-UHFFFAOYSA-N
XLogP4.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 115951327
N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
CID 62328046
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 63443500
2-[4-[(2-aminophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 66387054
N-[(2-aminophenyl)methyl]-3-bromo-5-(trifluoromethyl)aniline
CID 66418278
4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]benzamide;hydrochloride
CID 175987921
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
N-[5-[(2-aminophenyl)methylamino]-2-fluorophenyl]acetamide
CID 66417660
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
N-[(2-aminophenyl)methyl]-2,6-difluoroaniline
CID 66385039

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline (CID 66385265) is 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline is Nc1ccccc1CNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline?
The InChIKey is WMFQMJQXTISQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c15-14(16,17)20-12-7-5-11(6-8-12)19-9-10-3-1-2-4-13(10)18/h1-8,19H,9,18H2.
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline?
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline has a molecular weight of 298.33 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline is sourced from PubChem (CID 66385265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).