2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid

C11H7ClFN3O4 — CID 107016368

IUPAC2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
SMILESCOc1nc(Cl)nc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C11H7ClFN3O4/c1-19-10-14-9(12)15-11(16-10)20-6-4-2-3-5(13)7(6)8(17)18/h2-4H,1H3,(H,17,18)
InChIKeyBGHFJZVVWFZXAD-UHFFFAOYSA-N
MW299.65 g/mol
LogP2.16
Rot. Bonds4

About 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid

2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid (PubChem CID 107016368) has the molecular formula C11H7ClFN3O4 and a molecular weight of 299.65 g/mol. Its IUPAC name is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
PubChem CID107016368
Molecular FormulaC11H7ClFN3O4
Molecular Weight299.65 g/mol
Exact Mass299.01
IUPAC Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
SMILESCOc1nc(Cl)nc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C11H7ClFN3O4/c1-19-10-14-9(12)15-11(16-10)20-6-4-2-3-5(13)7(6)8(17)18/h2-4H,1H3,(H,17,18)
InChIKeyBGHFJZVVWFZXAD-UHFFFAOYSA-N
XLogP2.16
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid (CID 107016368) is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid is COc1nc(Cl)nc(Oc2cccc(F)c2C(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The InChIKey is BGHFJZVVWFZXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O4/c1-19-10-14-9(12)15-11(16-10)20-6-4-2-3-5(13)7(6)8(17)18/h2-4H,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid has a molecular weight of 299.65 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid is sourced from PubChem (CID 107016368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).