ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate

C16H14FN3O2 — CID 71155387

IUPACethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2nnc3cc(F)ccc32)cc1
InChIInChI=1S/C16H14FN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)10-20-15-8-7-13(17)9-14(15)18-19-20/h3-9H,2,10H2,1H3
InChIKeyDYNBLKPZXRRKKQ-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.80
Rot. Bonds4

About ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate

ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate (PubChem CID 71155387) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate
PubChem CID71155387
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Nameethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2nnc3cc(F)ccc32)cc1
InChIInChI=1S/C16H14FN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)10-20-15-8-7-13(17)9-14(15)18-19-20/h3-9H,2,10H2,1H3
InChIKeyDYNBLKPZXRRKKQ-UHFFFAOYSA-N
XLogP2.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate (CID 71155387) is ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate is CCOC(=O)c1ccc(Cn2nnc3cc(F)ccc32)cc1.
What is the InChIKey of ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate?
The InChIKey is DYNBLKPZXRRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)10-20-15-8-7-13(17)9-14(15)18-19-20/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate?
ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate has a molecular weight of 299.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate is sourced from PubChem (CID 71155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).