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

C18H19Cl6N5O — CID 121312138

IUPAC2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C18H19Cl6N5O/c19-17(20,21)13-4-2-12(3-5-13)14-25-15(18(22,23)24)27-16(26-14)29-7-1-6-28(8-9-29)10-11-30/h2-5,30H,1,6-11H2
InChIKeyPCMPMTCYYFYOTH-UHFFFAOYSA-N
MW534.10 g/mol
LogP4.70
Rot. Bonds4

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

2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 121312138) has the molecular formula C18H19Cl6N5O and a molecular weight of 534.10 g/mol. Its IUPAC name is 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol
PubChem CID121312138
Molecular FormulaC18H19Cl6N5O
Molecular Weight534.10 g/mol
Exact Mass530.97
IUPAC Name2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C18H19Cl6N5O/c19-17(20,21)13-4-2-12(3-5-13)14-25-15(18(22,23)24)27-16(26-14)29-7-1-6-28(8-9-29)10-11-30/h2-5,30H,1,6-11H2
InChIKeyPCMPMTCYYFYOTH-UHFFFAOYSA-N
XLogP4.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.10
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol (CID 121312138) is 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2nc(-c3ccc(C(Cl)(Cl)Cl)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is PCMPMTCYYFYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl6N5O/c19-17(20,21)13-4-2-12(3-5-13)14-25-15(18(22,23)24)27-16(26-14)29-7-1-6-28(8-9-29)10-11-30/h2-5,30H,1,6-11H2.
What are the key properties of 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol?
2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 534.10 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 121312138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).