2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline

C14H13FN4O — CID 63593244

IUPAC2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(-n2nnc3ccccc32)c(N)cc1F
InChIInChI=1S/C14H13FN4O/c1-2-20-14-8-13(10(16)7-9(14)15)19-12-6-4-3-5-11(12)17-18-19/h3-8H,2,16H2,1H3
InChIKeyOUKZDKQFXGPGFG-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.54
Rot. Bonds3

About 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline

2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline (PubChem CID 63593244) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
PubChem CID63593244
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(-n2nnc3ccccc32)c(N)cc1F
InChIInChI=1S/C14H13FN4O/c1-2-20-14-8-13(10(16)7-9(14)15)19-12-6-4-3-5-11(12)17-18-19/h3-8H,2,16H2,1H3
InChIKeyOUKZDKQFXGPGFG-UHFFFAOYSA-N
XLogP2.54
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline (CID 63593244) is 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline is CCOc1cc(-n2nnc3ccccc32)c(N)cc1F.
What is the InChIKey of 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline?
The InChIKey is OUKZDKQFXGPGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-20-14-8-13(10(16)7-9(14)15)19-12-6-4-3-5-11(12)17-18-19/h3-8H,2,16H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline?
2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline has a molecular weight of 272.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63593244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).