2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C12H2Cl6F2N4 — CID 58085234

IUPAC2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILES[C-]#[N+]c1cc(F)c(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C12H2Cl6F2N4/c1-21-4-2-5(19)7(6(20)3-4)8-22-9(11(13,14)15)24-10(23-8)12(16,17)18/h2-3H
InChIKeyBNFPTBCYKKSQRU-UHFFFAOYSA-N
MW452.89 g/mol
LogP6.02
Rot. Bonds1

About 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 58085234) has the molecular formula C12H2Cl6F2N4 and a molecular weight of 452.89 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID58085234
Molecular FormulaC12H2Cl6F2N4
Molecular Weight452.89 g/mol
Exact Mass449.84
IUPAC Name2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILES[C-]#[N+]c1cc(F)c(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C12H2Cl6F2N4/c1-21-4-2-5(19)7(6(20)3-4)8-22-9(11(13,14)15)24-10(23-8)12(16,17)18/h2-3H
InChIKeyBNFPTBCYKKSQRU-UHFFFAOYSA-N
XLogP6.02
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 58085234) is 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is [C-]#[N+]c1cc(F)c(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is BNFPTBCYKKSQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl6F2N4/c1-21-4-2-5(19)7(6(20)3-4)8-22-9(11(13,14)15)24-10(23-8)12(16,17)18/h2-3H.
What are the key properties of 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 452.89 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 58085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).