1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole

C12H18F3N3 — CID 167902018

IUPAC1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESCCC(Cn1nnc2c1CCCC2)CC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-2-9(7-12(13,14)15)8-18-11-6-4-3-5-10(11)16-17-18/h9H,2-8H2,1H3
InChIKeyWCGZYINHHZTPQB-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole

1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 167902018) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole
PubChem CID167902018
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESCCC(Cn1nnc2c1CCCC2)CC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-2-9(7-12(13,14)15)8-18-11-6-4-3-5-10(11)16-17-18/h9H,2-8H2,1H3
InChIKeyWCGZYINHHZTPQB-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole (CID 167902018) is 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole is CCC(Cn1nnc2c1CCCC2)CC(F)(F)F.
What is the InChIKey of 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is WCGZYINHHZTPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-2-9(7-12(13,14)15)8-18-11-6-4-3-5-10(11)16-17-18/h9H,2-8H2,1H3.
What are the key properties of 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole?
1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 261.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 167902018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).