2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline

C14H13F3N2S — CID 60890511

IUPAC2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCCc1ccccn1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9H,6,8,18H2
InChIKeyZQNWSLXJYYDRQD-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.02
Rot. Bonds4

About 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline

2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 60890511) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID60890511
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCCc1ccccn1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9H,6,8,18H2
InChIKeyZQNWSLXJYYDRQD-UHFFFAOYSA-N
XLogP4.02
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyridin-2-ylethylsulfanyl)aniline
CID 12029846
2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394
2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 115982023
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 79255181
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
2-[2-(2-chlorophenyl)sulfanylethyl]pyridine
CID 78815813
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
[3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propyl]hydrazine
CID 105302330
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
CID 74860130

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline (CID 60890511) is 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCCc1ccccn1.
What is the InChIKey of 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is ZQNWSLXJYYDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9H,6,8,18H2.
What are the key properties of 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 298.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 60890511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).