2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile

C12H8ClFN4O2 — CID 62859550

IUPAC2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile
SMILESCCOc1nc(Cl)nc(Oc2cccc(F)c2C#N)n1
InChIInChI=1S/C12H8ClFN4O2/c1-2-19-11-16-10(13)17-12(18-11)20-9-5-3-4-8(14)7(9)6-15/h3-5H,2H2,1H3
InChIKeyLVUFRYASFLBORT-UHFFFAOYSA-N
MW294.67 g/mol
LogP2.73
Rot. Bonds4

About 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile

2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile (PubChem CID 62859550) has the molecular formula C12H8ClFN4O2 and a molecular weight of 294.67 g/mol. Its IUPAC name is 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile
PubChem CID62859550
Molecular FormulaC12H8ClFN4O2
Molecular Weight294.67 g/mol
Exact Mass294.03
IUPAC Name2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile
SMILESCCOc1nc(Cl)nc(Oc2cccc(F)c2C#N)n1
InChIInChI=1S/C12H8ClFN4O2/c1-2-19-11-16-10(13)17-12(18-11)20-9-5-3-4-8(14)7(9)6-15/h3-5H,2H2,1H3
InChIKeyLVUFRYASFLBORT-UHFFFAOYSA-N
XLogP2.73
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile (CID 62859550) is 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile is CCOc1nc(Cl)nc(Oc2cccc(F)c2C#N)n1.
What is the InChIKey of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile?
The InChIKey is LVUFRYASFLBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O2/c1-2-19-11-16-10(13)17-12(18-11)20-9-5-3-4-8(14)7(9)6-15/h3-5H,2H2,1H3.
What are the key properties of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile?
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile has a molecular weight of 294.67 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzonitrile is sourced from PubChem (CID 62859550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).