2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline

C11H8F3N3S — CID 2809226

IUPAC2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline
SMILESNc1ccccc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)9-5-6-16-10(17-9)18-8-4-2-1-3-7(8)15/h1-6H,15H2
InChIKeyPZCMEPFDFQCKEL-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.23
Rot. Bonds2

About 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline

2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline (PubChem CID 2809226) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline
PubChem CID2809226
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline
SMILESNc1ccccc1Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)9-5-6-16-10(17-9)18-8-4-2-1-3-7(8)15/h1-6H,15H2
InChIKeyPZCMEPFDFQCKEL-UHFFFAOYSA-N
XLogP3.23
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline?
The IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline (CID 2809226) is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline is Nc1ccccc1Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline?
The InChIKey is PZCMEPFDFQCKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-11(13,14)9-5-6-16-10(17-9)18-8-4-2-1-3-7(8)15/h1-6H,15H2.
What are the key properties of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline?
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline has a molecular weight of 271.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylaniline is sourced from PubChem (CID 2809226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).