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

C12H7Cl6N3O — CID 59172733

IUPAC[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol
SMILESOCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)7-3-1-6(5-22)2-4-7/h1-4,22H,5H2
InChIKeyCVWOAKOJJGJTGQ-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.68
Rot. Bonds2

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

[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol (PubChem CID 59172733) has the molecular formula C12H7Cl6N3O and a molecular weight of 421.93 g/mol. Its IUPAC name is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol
PubChem CID59172733
Molecular FormulaC12H7Cl6N3O
Molecular Weight421.93 g/mol
Exact Mass418.87
IUPAC Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol
SMILESOCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)7-3-1-6(5-22)2-4-7/h1-4,22H,5H2
InChIKeyCVWOAKOJJGJTGQ-UHFFFAOYSA-N
XLogP4.68
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.68
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-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol?
The IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol (CID 59172733) is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol.
What is the SMILES notation for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol?
The canonical SMILES for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol is OCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol?
The InChIKey is CVWOAKOJJGJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6N3O/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)7-3-1-6(5-22)2-4-7/h1-4,22H,5H2.
What are the key properties of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol?
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol has a molecular weight of 421.93 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methanol is sourced from PubChem (CID 59172733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).