3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol

C13H7Cl6N3O — CID 56996466

IUPAC3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
SMILESOc1cccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)5-4-7-2-1-3-8(23)6-7/h1-6,23H
InChIKeyPAGRTXLWEFPPJK-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.40
Rot. Bonds2

About 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol

3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol (PubChem CID 56996466) has the molecular formula C13H7Cl6N3O and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
PubChem CID56996466
Molecular FormulaC13H7Cl6N3O
Molecular Weight433.94 g/mol
Exact Mass430.87
IUPAC Name3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
SMILESOc1cccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)5-4-7-2-1-3-8(23)6-7/h1-6,23H
InChIKeyPAGRTXLWEFPPJK-UHFFFAOYSA-N
XLogP5.40
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The IUPAC name of 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol (CID 56996466) is 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol.
What is the SMILES notation for 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The canonical SMILES for 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol is Oc1cccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The InChIKey is PAGRTXLWEFPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)5-4-7-2-1-3-8(23)6-7/h1-6,23H.
What are the key properties of 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol has a molecular weight of 433.94 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol is sourced from PubChem (CID 56996466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).