6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine

C13H7Cl12N3 — CID 160878276

IUPAC6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine
SMILESClC(Cl)(Cl)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)NC(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C13H7Cl12N3/c14-10(15,16)8(11(17,18)19)26-7(6-4-2-1-3-5-6)27-9(28-8,12(20,21)22)13(23,24)25/h1-5,28H,(H,26,27)
InChIKeySMRPLQBUUYTDKJ-UHFFFAOYSA-N
MW630.66 g/mol
LogP7.50
Rot. Bonds1

About 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine

6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine (PubChem CID 160878276) has the molecular formula C13H7Cl12N3 and a molecular weight of 630.66 g/mol. Its IUPAC name is 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine
PubChem CID160878276
Molecular FormulaC13H7Cl12N3
Molecular Weight630.66 g/mol
Exact Mass624.69
IUPAC Name6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine
SMILESClC(Cl)(Cl)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)NC(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C13H7Cl12N3/c14-10(15,16)8(11(17,18)19)26-7(6-4-2-1-3-5-6)27-9(28-8,12(20,21)22)13(23,24)25/h1-5,28H,(H,26,27)
InChIKeySMRPLQBUUYTDKJ-UHFFFAOYSA-N
XLogP7.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5,5-dimethyl-3,6-diphenyl-2H-1,2,4-triazine
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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine?
The IUPAC name of 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine (CID 160878276) is 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine.
What is the SMILES notation for 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine?
The canonical SMILES for 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine is ClC(Cl)(Cl)C1(C(Cl)(Cl)Cl)N=C(c2ccccc2)NC(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)N1.
What is the InChIKey of 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine?
The InChIKey is SMRPLQBUUYTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl12N3/c14-10(15,16)8(11(17,18)19)26-7(6-4-2-1-3-5-6)27-9(28-8,12(20,21)22)13(23,24)25/h1-5,28H,(H,26,27).
What are the key properties of 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine?
6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine has a molecular weight of 630.66 g/mol, XLogP of 7.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,2,4,4-tetrakis(trichloromethyl)-1,3-dihydro-1,3,5-triazine is sourced from PubChem (CID 160878276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).