7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium

C13H15F4N2+ — CID 177291865

IUPAC7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](CC(F)(F)F)N=C2C(F)=C1C(C)C
InChIInChI=1S/C13H15F4N2/c1-7(2)10-8(3)4-9-5-19(6-13(15,16)17)18-12(9)11(10)14/h4-5,7,9H,6H2,1-3H3/q+1
InChIKeyAUPCHSNVMSXUAT-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.46
Rot. Bonds2

About 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium

7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium (PubChem CID 177291865) has the molecular formula C13H15F4N2+ and a molecular weight of 275.27 g/mol. Its IUPAC name is 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium.

Molecular Properties

Compound Name7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium
PubChem CID177291865
Molecular FormulaC13H15F4N2+
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](CC(F)(F)F)N=C2C(F)=C1C(C)C
InChIInChI=1S/C13H15F4N2/c1-7(2)10-8(3)4-9-5-19(6-13(15,16)17)18-12(9)11(10)14/h4-5,7,9H,6H2,1-3H3/q+1
InChIKeyAUPCHSNVMSXUAT-UHFFFAOYSA-N
XLogP3.46
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium?
The IUPAC name of 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium (CID 177291865) is 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium.
What is the SMILES notation for 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium?
The canonical SMILES for 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium is CC1=CC2C=[N+](CC(F)(F)F)N=C2C(F)=C1C(C)C.
What is the InChIKey of 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium?
The InChIKey is AUPCHSNVMSXUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N2/c1-7(2)10-8(3)4-9-5-19(6-13(15,16)17)18-12(9)11(10)14/h4-5,7,9H,6H2,1-3H3/q+1.
What are the key properties of 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium?
7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium has a molecular weight of 275.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-3aH-indazol-2-ium is sourced from PubChem (CID 177291865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).