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

C23H14Cl6N4 — CID 15001921

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)c1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C23H14Cl6N4/c24-22(25,26)20-30-19(31-21(32-20)23(27,28)29)15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
InChIKeyIMGUTCMQQXOLTP-UHFFFAOYSA-N
MW559.11 g/mol
LogP8.66
Rot. Bonds4

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (PubChem CID 15001921) has the molecular formula C23H14Cl6N4 and a molecular weight of 559.11 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
PubChem CID15001921
Molecular FormulaC23H14Cl6N4
Molecular Weight559.11 g/mol
Exact Mass555.93
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)c1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C23H14Cl6N4/c24-22(25,26)20-30-19(31-21(32-20)23(27,28)29)15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
InChIKeyIMGUTCMQQXOLTP-UHFFFAOYSA-N
XLogP8.66
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 58.66
H-Bond Donors ≤ 50
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]-N,N-diphenylaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (CID 15001921) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline is ClC(Cl)(Cl)c1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The InChIKey is IMGUTCMQQXOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl6N4/c24-22(25,26)20-30-19(31-21(32-20)23(27,28)29)15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline has a molecular weight of 559.11 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 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]-N,N-diphenylaniline is sourced from PubChem (CID 15001921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).