5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole

C16H11F3N4 — CID 164614021

IUPAC5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESFC(F)(F)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C16H11F3N4/c17-16(18,19)9-23-15-6-5-10(7-14(15)21-22-23)12-8-20-13-4-2-1-3-11(12)13/h1-8,20H,9H2
InChIKeyMAAMPUFPSOWWKS-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.14
Rot. Bonds2

About 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole

5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole (PubChem CID 164614021) has the molecular formula C16H11F3N4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole
PubChem CID164614021
Molecular FormulaC16H11F3N4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESFC(F)(F)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C16H11F3N4/c17-16(18,19)9-23-15-6-5-10(7-14(15)21-22-23)12-8-20-13-4-2-1-3-11(12)13/h1-8,20H,9H2
InChIKeyMAAMPUFPSOWWKS-UHFFFAOYSA-N
XLogP4.14
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole?
The IUPAC name of 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole (CID 164614021) is 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole.
What is the SMILES notation for 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole?
The canonical SMILES for 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole is FC(F)(F)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21.
What is the InChIKey of 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole?
The InChIKey is MAAMPUFPSOWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4/c17-16(18,19)9-23-15-6-5-10(7-14(15)21-22-23)12-8-20-13-4-2-1-3-11(12)13/h1-8,20H,9H2.
What are the key properties of 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole?
5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole has a molecular weight of 316.29 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole is sourced from PubChem (CID 164614021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).