1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

C16H15F3N2O — CID 24826947

IUPAC1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H15F3N2O/c1-10(22)11-6-8-12(9-7-11)21-14-5-3-2-4-13(14)15(20-21)16(17,18)19/h6-9H,2-5H2,1H3
InChIKeyWNTMDVWCVCRJBT-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.97
Rot. Bonds2

About 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (PubChem CID 24826947) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
PubChem CID24826947
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H15F3N2O/c1-10(22)11-6-8-12(9-7-11)21-14-5-3-2-4-13(14)15(20-21)16(17,18)19/h6-9H,2-5H2,1H3
InChIKeyWNTMDVWCVCRJBT-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (CID 24826947) is 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The InChIKey is WNTMDVWCVCRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-10(22)11-6-8-12(9-7-11)21-14-5-3-2-4-13(14)15(20-21)16(17,18)19/h6-9H,2-5H2,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone has a molecular weight of 308.30 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 24826947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).