5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole

C32H34F3IN4O2 — CID 160770900

IUPAC5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole
SMILESC#Cc1ccc2c(cnn2C2CCCCO2)c1.CCI.FC(F)(F)CC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H15F3N2O.C14H14N2O.C2H5I/c17-16(18,19)8-3-4-12-6-7-14-13(10-12)11-20-21(14)15-5-1-2-9-22-15;1-2-11-6-7-13-12(9-11)10-15-16(13)14-5-3-4-8-17-14;1-2-3/h6-7,10-11,15H,1-2,5,8-9H2;1,6-7,9-10,14H,3-5,8H2;2H2,1H3
InChIKeyRZHMKVDVXFSUEW-UHFFFAOYSA-N
MW690.55 g/mol
LogP8.20
Rot. Bonds2

About 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole

5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole (PubChem CID 160770900) has the molecular formula C32H34F3IN4O2 and a molecular weight of 690.55 g/mol. Its IUPAC name is 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole.

Molecular Properties

Compound Name5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole
PubChem CID160770900
Molecular FormulaC32H34F3IN4O2
Molecular Weight690.55 g/mol
Exact Mass690.17
IUPAC Name5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole
SMILESC#Cc1ccc2c(cnn2C2CCCCO2)c1.CCI.FC(F)(F)CC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C16H15F3N2O.C14H14N2O.C2H5I/c17-16(18,19)8-3-4-12-6-7-14-13(10-12)11-20-21(14)15-5-1-2-9-22-15;1-2-11-6-7-13-12(9-11)10-15-16(13)14-5-3-4-8-17-14;1-2-3/h6-7,10-11,15H,1-2,5,8-9H2;1,6-7,9-10,14H,3-5,8H2;2H2,1H3
InChIKeyRZHMKVDVXFSUEW-UHFFFAOYSA-N
XLogP8.20
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.55
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole?
The IUPAC name of 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole (CID 160770900) is 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole.
What is the SMILES notation for 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole?
The canonical SMILES for 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole is C#Cc1ccc2c(cnn2C2CCCCO2)c1.CCI.FC(F)(F)CC#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole?
The InChIKey is RZHMKVDVXFSUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O.C14H14N2O.C2H5I/c17-16(18,19)8-3-4-12-6-7-14-13(10-12)11-20-21(14)15-5-1-2-9-22-15;1-2-11-6-7-13-12(9-11)10-15-16(13)14-5-3-4-8-17-14;1-2-3/h6-7,10-11,15H,1-2,5,8-9H2;1,6-7,9-10,14H,3-5,8H2;2H2,1H3.
What are the key properties of 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole?
5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole has a molecular weight of 690.55 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-(oxan-2-yl)indazole;iodoethane;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole is sourced from PubChem (CID 160770900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).