2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole

C7H8F3N3 — CID 102454561

IUPAC2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESFC(F)(F)n1nc2c(n1)CCCC2
InChIInChI=1S/C7H8F3N3/c8-7(9,10)13-11-5-3-1-2-4-6(5)12-13/h1-4H2
InChIKeyLPGMZYJCJWGBAJ-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.63
Rot. Bonds

About 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole

2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 102454561) has the molecular formula C7H8F3N3 and a molecular weight of 191.16 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole
PubChem CID102454561
Molecular FormulaC7H8F3N3
Molecular Weight191.16 g/mol
Exact Mass191.07
IUPAC Name2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESFC(F)(F)n1nc2c(n1)CCCC2
InChIInChI=1S/C7H8F3N3/c8-7(9,10)13-11-5-3-1-2-4-6(5)12-13/h1-4H2
InChIKeyLPGMZYJCJWGBAJ-UHFFFAOYSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
CID 142138599
2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene
CID 15156626
1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole
CID 116626288
2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 17382095
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 114562975
9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carbaldehyde
CID 163993242
2-fluoro-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 125425791
4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline
CID 102095240
2-(4-bromophenyl)-6,7,8,9-tetrahydroimidazo[1,2-b][1,2,4]benzotriazine
CID 630093
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
2-(trifluoromethyl)-1,2,3,4,6,7,8,9-octahydropyrido[1,2-a]benzimidazol-4-amine
CID 83966111

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole (CID 102454561) is 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole is FC(F)(F)n1nc2c(n1)CCCC2.
What is the InChIKey of 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is LPGMZYJCJWGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3/c8-7(9,10)13-11-5-3-1-2-4-6(5)12-13/h1-4H2.
What are the key properties of 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole?
2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 191.16 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 102454561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).