2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

C13H9Cl2F3N2S — CID 106994699

IUPAC2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H9Cl2F3N2S/c14-11-4-1-7(12(15)20-11)6-21-10-3-2-8(5-9(10)19)13(16,17)18/h1-5H,6,19H2
InChIKeyUJTSGXHWIHSPRZ-UHFFFAOYSA-N
MW353.20 g/mol
LogP5.28
Rot. Bonds3

About 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 106994699) has the molecular formula C13H9Cl2F3N2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID106994699
Molecular FormulaC13H9Cl2F3N2S
Molecular Weight353.20 g/mol
Exact Mass351.98
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H9Cl2F3N2S/c14-11-4-1-7(12(15)20-11)6-21-10-3-2-8(5-9(10)19)13(16,17)18/h1-5H,6,19H2
InChIKeyUJTSGXHWIHSPRZ-UHFFFAOYSA-N
XLogP5.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.20
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 106994699) is 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is UJTSGXHWIHSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2S/c14-11-4-1-7(12(15)20-11)6-21-10-3-2-8(5-9(10)19)13(16,17)18/h1-5H,6,19H2.
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 353.20 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 106994699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).