N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide

C17H17FN4O2 — CID 46995544

IUPACN-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCCN(CCOc1ccccc1F)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17FN4O2/c1-2-22(9-10-24-16-6-4-3-5-13(16)18)17(23)12-7-8-14-15(11-12)20-21-19-14/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
InChIKeyMPPXOVWHZNXIIW-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.64
Rot. Bonds6

About N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide

N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 46995544) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID46995544
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC NameN-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide
SMILESCCN(CCOc1ccccc1F)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17FN4O2/c1-2-22(9-10-24-16-6-4-3-5-13(16)18)17(23)12-7-8-14-15(11-12)20-21-19-14/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
InChIKeyMPPXOVWHZNXIIW-UHFFFAOYSA-N
XLogP2.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide (CID 46995544) is N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide is CCN(CCOc1ccccc1F)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is MPPXOVWHZNXIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-2-22(9-10-24-16-6-4-3-5-13(16)18)17(23)12-7-8-14-15(11-12)20-21-19-14/h3-8,11H,2,9-10H2,1H3,(H,19,20,21).
What are the key properties of N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide?
N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 46995544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).