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

C16H13Cl6N3O2 — CID 154131642

IUPAC3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
SMILESOCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H13Cl6N3O2/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)7-4-10-2-5-11(6-3-10)27-9-1-8-26/h2-7,26H,1,8-9H2
InChIKeySFGRICDSJJIUQY-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.46
Rot. Bonds6

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

3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol (PubChem CID 154131642) has the molecular formula C16H13Cl6N3O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
PubChem CID154131642
Molecular FormulaC16H13Cl6N3O2
Molecular Weight492.02 g/mol
Exact Mass488.91
IUPAC Name3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
SMILESOCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H13Cl6N3O2/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)7-4-10-2-5-11(6-3-10)27-9-1-8-26/h2-7,26H,1,8-9H2
InChIKeySFGRICDSJJIUQY-UHFFFAOYSA-N
XLogP5.46
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol with MolForge

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Related Compounds

2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol
CID 158931567
2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 54162086
2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 92855713
CID 87977007
CID 87977007
4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
CID 136660167
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine;2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 159143581
(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
CID 157179763
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
3-[4-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]propan-1-ol
CID 10870679
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol (CID 154131642) is 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol is OCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol?
The InChIKey is SFGRICDSJJIUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl6N3O2/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)7-4-10-2-5-11(6-3-10)27-9-1-8-26/h2-7,26H,1,8-9H2.
What are the key properties of 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol?
3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol has a molecular weight of 492.02 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol is sourced from PubChem (CID 154131642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).