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

C17H15Cl6N3O — CID 87450898

IUPAC1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H15Cl6N3O/c1-2-3-12(27)11-7-4-10(5-8-11)6-9-13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h4-9,12,27H,2-3H2,1H3
InChIKeyYUZRNEUUSRXZSA-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.53
Rot. Bonds5

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

1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol (PubChem CID 87450898) has the molecular formula C17H15Cl6N3O and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol
PubChem CID87450898
Molecular FormulaC17H15Cl6N3O
Molecular Weight490.05 g/mol
Exact Mass486.93
IUPAC Name1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H15Cl6N3O/c1-2-3-12(27)11-7-4-10(5-8-11)6-9-13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h4-9,12,27H,2-3H2,1H3
InChIKeyYUZRNEUUSRXZSA-UHFFFAOYSA-N
XLogP6.53
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.53
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 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol?
The IUPAC name of 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol (CID 87450898) is 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol.
What is the SMILES notation for 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol?
The canonical SMILES for 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol is CCCC(O)c1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol?
The InChIKey is YUZRNEUUSRXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl6N3O/c1-2-3-12(27)11-7-4-10(5-8-11)6-9-13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h4-9,12,27H,2-3H2,1H3.
What are the key properties of 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol?
1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol has a molecular weight of 490.05 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]butan-1-ol is sourced from PubChem (CID 87450898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).