2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine

C17H12F3N5O4 — CID 68705291

IUPAC2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
SMILESCOc1cc(-c2ncnc(-c3cccnc3C(F)(F)F)n2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H12F3N5O4/c1-28-12-7-9(6-11(25(26)27)13(12)29-2)15-22-8-23-16(24-15)10-4-3-5-21-14(10)17(18,19)20/h3-8H,1-2H3
InChIKeyBFKUYEVAZSBWPO-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.54
Rot. Bonds5

About 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine

2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 68705291) has the molecular formula C17H12F3N5O4 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
PubChem CID68705291
Molecular FormulaC17H12F3N5O4
Molecular Weight407.31 g/mol
Exact Mass407.08
IUPAC Name2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
SMILESCOc1cc(-c2ncnc(-c3cccnc3C(F)(F)F)n2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H12F3N5O4/c1-28-12-7-9(6-11(25(26)27)13(12)29-2)15-22-8-23-16(24-15)10-4-3-5-21-14(10)17(18,19)20/h3-8H,1-2H3
InChIKeyBFKUYEVAZSBWPO-UHFFFAOYSA-N
XLogP3.54
TPSA113.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine (CID 68705291) is 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine is COc1cc(-c2ncnc(-c3cccnc3C(F)(F)F)n2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is BFKUYEVAZSBWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4/c1-28-12-7-9(6-11(25(26)27)13(12)29-2)15-22-8-23-16(24-15)10-4-3-5-21-14(10)17(18,19)20/h3-8H,1-2H3.
What are the key properties of 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 407.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 68705291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).