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

C25H18Cl6N4 — CID 87245037

IUPAC4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)Cc1nc(CC(Cl)(Cl)Cl)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H18Cl6N4/c26-24(27,28)15-21-32-22(16-25(29,30)31)34-23(33-21)17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyMQFJLDINMNKXNW-UHFFFAOYSA-N
MW587.17 g/mol
LogP8.83
Rot. Bonds6

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

4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (PubChem CID 87245037) has the molecular formula C25H18Cl6N4 and a molecular weight of 587.17 g/mol. Its IUPAC name is 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
PubChem CID87245037
Molecular FormulaC25H18Cl6N4
Molecular Weight587.17 g/mol
Exact Mass583.97
IUPAC Name4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESClC(Cl)(Cl)Cc1nc(CC(Cl)(Cl)Cl)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H18Cl6N4/c26-24(27,28)15-21-32-22(16-25(29,30)31)34-23(33-21)17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyMQFJLDINMNKXNW-UHFFFAOYSA-N
XLogP8.83
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.17
LogP ≤ 58.83
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(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (CID 87245037) is 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline is ClC(Cl)(Cl)Cc1nc(CC(Cl)(Cl)Cl)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The InChIKey is MQFJLDINMNKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl6N4/c26-24(27,28)15-21-32-22(16-25(29,30)31)34-23(33-21)17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2.
What are the key properties of 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline has a molecular weight of 587.17 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(2,2,2-trichloroethyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 87245037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).