2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol

C10H13F3N2O2 — CID 162569789

IUPAC2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol
SMILESOC(O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h8,16-17H,1-5H2
InChIKeyJPGXUFJWOMKCRI-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.09
Rot. Bonds2

About 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol

2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol (PubChem CID 162569789) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol
PubChem CID162569789
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol
SMILESOC(O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h8,16-17H,1-5H2
InChIKeyJPGXUFJWOMKCRI-UHFFFAOYSA-N
XLogP1.09
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol (CID 162569789) is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol is OC(O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol?
The InChIKey is JPGXUFJWOMKCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h8,16-17H,1-5H2.
What are the key properties of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol?
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol has a molecular weight of 250.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethane-1,1-diol is sourced from PubChem (CID 162569789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).