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

C14H9Cl6FN4O2 — CID 87685786

IUPACN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide
SMILESCCON(C=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C14H9Cl6FN4O2/c1-2-27-25(6-26)9-4-3-7(5-8(9)21)10-22-11(13(15,16)17)24-12(23-10)14(18,19)20/h3-6H,2H2,1H3
InChIKeyVZXOYRNUSSWQMI-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.25
Rot. Bonds5

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

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide (PubChem CID 87685786) has the molecular formula C14H9Cl6FN4O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide.

Molecular Properties

Compound NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide
PubChem CID87685786
Molecular FormulaC14H9Cl6FN4O2
Molecular Weight496.97 g/mol
Exact Mass493.88
IUPAC NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide
SMILESCCON(C=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C14H9Cl6FN4O2/c1-2-27-25(6-26)9-4-3-7(5-8(9)21)10-22-11(13(15,16)17)24-12(23-10)14(18,19)20/h3-6H,2H2,1H3
InChIKeyVZXOYRNUSSWQMI-UHFFFAOYSA-N
XLogP5.25
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide?
The IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide (CID 87685786) is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide.
What is the SMILES notation for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide?
The canonical SMILES for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide is CCON(C=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F.
What is the InChIKey of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide?
The InChIKey is VZXOYRNUSSWQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6FN4O2/c1-2-27-25(6-26)9-4-3-7(5-8(9)21)10-22-11(13(15,16)17)24-12(23-10)14(18,19)20/h3-6H,2H2,1H3.
What are the key properties of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide?
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide has a molecular weight of 496.97 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide is sourced from PubChem (CID 87685786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).