1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane

C16H18Cl3N5O — CID 118250333

IUPAC1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESCOc1ccc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H18Cl3N5O/c1-25-12-5-3-11(4-6-12)13-21-14(16(17,18)19)23-15(22-13)24-9-2-7-20-8-10-24/h3-6,20H,2,7-10H2,1H3
InChIKeyAPUVRCPLFPYUEU-UHFFFAOYSA-N
MW402.71 g/mol
LogP3.17
Rot. Bonds3

About 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane

1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane (PubChem CID 118250333) has the molecular formula C16H18Cl3N5O and a molecular weight of 402.71 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
PubChem CID118250333
Molecular FormulaC16H18Cl3N5O
Molecular Weight402.71 g/mol
Exact Mass401.06
IUPAC Name1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESCOc1ccc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C16H18Cl3N5O/c1-25-12-5-3-11(4-6-12)13-21-14(16(17,18)19)23-15(22-13)24-9-2-7-20-8-10-24/h3-6,20H,2,7-10H2,1H3
InChIKeyAPUVRCPLFPYUEU-UHFFFAOYSA-N
XLogP3.17
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 53.17
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 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane (CID 118250333) is 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane is COc1ccc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The InChIKey is APUVRCPLFPYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N5O/c1-25-12-5-3-11(4-6-12)13-21-14(16(17,18)19)23-15(22-13)24-9-2-7-20-8-10-24/h3-6,20H,2,7-10H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane has a molecular weight of 402.71 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 118250333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).