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

C13H7Cl6N3O — CID 135817524

IUPAC4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
SMILESOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)6-3-7-1-4-8(23)5-2-7/h1-6,23H/b6-3+
InChIKeyYFVCHLQQAHGSTB-ZZXKWVIFSA-N
MW433.94 g/mol
LogP5.40
Rot. Bonds2

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

4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol (PubChem CID 135817524) has the molecular formula C13H7Cl6N3O and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
PubChem CID135817524
Molecular FormulaC13H7Cl6N3O
Molecular Weight433.94 g/mol
Exact Mass430.87
IUPAC Name4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol
SMILESOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)6-3-7-1-4-8(23)5-2-7/h1-6,23H/b6-3+
InChIKeyYFVCHLQQAHGSTB-ZZXKWVIFSA-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 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The IUPAC name of 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol (CID 135817524) is 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol is Oc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
The InChIKey is YFVCHLQQAHGSTB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)6-3-7-1-4-8(23)5-2-7/h1-6,23H/b6-3+.
What are the key properties of 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol?
4-[(E)-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 4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenol is sourced from PubChem (CID 135817524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).