2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine

C11H4Cl3F3N2 — CID 118802423

IUPAC2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(-c2c(Cl)ccc(Cl)c2Cl)nc1
InChIInChI=1S/C11H4Cl3F3N2/c12-6-1-2-7(13)9(14)8(6)10-18-3-5(4-19-10)11(15,16)17/h1-4H
InChIKeyXDLIOAVOIBBPIE-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.12
Rot. Bonds1

About 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine

2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine (PubChem CID 118802423) has the molecular formula C11H4Cl3F3N2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine
PubChem CID118802423
Molecular FormulaC11H4Cl3F3N2
Molecular Weight327.52 g/mol
Exact Mass325.94
IUPAC Name2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cnc(-c2c(Cl)ccc(Cl)c2Cl)nc1
InChIInChI=1S/C11H4Cl3F3N2/c12-6-1-2-7(13)9(14)8(6)10-18-3-5(4-19-10)11(15,16)17/h1-4H
InChIKeyXDLIOAVOIBBPIE-UHFFFAOYSA-N
XLogP5.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine (CID 118802423) is 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine is FC(F)(F)c1cnc(-c2c(Cl)ccc(Cl)c2Cl)nc1.
What is the InChIKey of 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine?
The InChIKey is XDLIOAVOIBBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F3N2/c12-6-1-2-7(13)9(14)8(6)10-18-3-5(4-19-10)11(15,16)17/h1-4H.
What are the key properties of 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine?
2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine has a molecular weight of 327.52 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trichlorophenyl)-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118802423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).