2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline

C13H10ClF3N2S — CID 19920000

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline
SMILESNc1ccccc1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2S/c14-10-5-9(13(15,16)17)6-19-12(10)20-7-8-3-1-2-4-11(8)18/h1-6H,7,18H2
InChIKeyZNJAEEXLEZYPPY-UHFFFAOYSA-N
MW318.75 g/mol
LogP4.63
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline (PubChem CID 19920000) has the molecular formula C13H10ClF3N2S and a molecular weight of 318.75 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline
PubChem CID19920000
Molecular FormulaC13H10ClF3N2S
Molecular Weight318.75 g/mol
Exact Mass318.02
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline
SMILESNc1ccccc1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2S/c14-10-5-9(13(15,16)17)6-19-12(10)20-7-8-3-1-2-4-11(8)18/h1-6H,7,18H2
InChIKeyZNJAEEXLEZYPPY-UHFFFAOYSA-N
XLogP4.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline (CID 19920000) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline is Nc1ccccc1CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline?
The InChIKey is ZNJAEEXLEZYPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2S/c14-10-5-9(13(15,16)17)6-19-12(10)20-7-8-3-1-2-4-11(8)18/h1-6H,7,18H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline has a molecular weight of 318.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]aniline is sourced from PubChem (CID 19920000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).