3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one

C21H25F3N2O2 — CID 58267276

About 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one

3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one (PubChem CID 58267276) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one
• PubChem CID: 58267276
• Molecular Formula: C21H25F3N2O2
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.19
• IUPAC Name: 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one
• SMILES: CC(C)CC(=O)c1ccc(OCCn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C21H25F3N2O2/c1-14(2)13-19(27)15-7-9-16(10-8-15)28-12-11-26-18-6-4-3-5-17(18)20(25-26)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3
• InChIKey: UHRBJQDDEAHUEZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one?

The IUPAC name of 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one (CID 58267276) is 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one?

The canonical SMILES for 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one is CC(C)CC(=O)c1ccc(OCCn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one?

The InChIKey is UHRBJQDDEAHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-14(2)13-19(27)15-7-9-16(10-8-15)28-12-11-26-18-6-4-3-5-17(18)20(25-26)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3.

What are the key properties of 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one?

3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one has a molecular weight of 394.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]phenyl]butan-1-one is sourced from PubChem (CID 58267276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).