5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane

C32H29F8IN4O2 — CID 160687082

IUPAC5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane
SMILESC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.FC(F)(F)CI.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12
InChIInChI=1S/C16H14F4N2O.C14H13FN2O.C2H2F3I/c17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-2-10-6-7-12-11(9-10)14(15)16-17(12)13-5-3-4-8-18-13;3-2(4,5)1-6/h6-7,10,14H,1-2,5,8-9H2;1,6-7,9,13H,3-5,8H2;1H2
InChIKeyROXFUPHICIBQST-UHFFFAOYSA-N
MW780.50 g/mol
LogP9.02
Rot. Bonds2

About 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane

5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane (PubChem CID 160687082) has the molecular formula C32H29F8IN4O2 and a molecular weight of 780.50 g/mol. Its IUPAC name is 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane.

Molecular Properties

Compound Name5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane
PubChem CID160687082
Molecular FormulaC32H29F8IN4O2
Molecular Weight780.50 g/mol
Exact Mass780.12
IUPAC Name5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane
SMILESC#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.FC(F)(F)CI.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12
InChIInChI=1S/C16H14F4N2O.C14H13FN2O.C2H2F3I/c17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-2-10-6-7-12-11(9-10)14(15)16-17(12)13-5-3-4-8-18-13;3-2(4,5)1-6/h6-7,10,14H,1-2,5,8-9H2;1,6-7,9,13H,3-5,8H2;1H2
InChIKeyROXFUPHICIBQST-UHFFFAOYSA-N
XLogP9.02
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.50
LogP ≤ 59.02
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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Related Compounds

3-(4-Fluorophenyl)-1-(oxan-2-yl)-1H-indazole-5-carbonitrile
CID 22479694
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]aniline
CID 22479842
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
CID 22479860
3-(4-fluorophenyl)-5-(2-phenylethynyl)-1-(tetrahydropyran-2-yl)-1H-indazole
CID 22480208
1-(Tetrahydro-2H-pyran-2-yl)-5-(3,3,3-trifluoroprop-1-yn-1-yl)-1H-indazole
CID 66793163
4-Fluoro-5-(4-fluorobut-1-yn-1-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793183
5-(4-Fluorobut-1-yn-1-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793261
5-(1-Butyn-1-yl)-3-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793285
5-(3,3-Difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole
CID 66793296
5-(cyclobutylethynyl)-3-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 66793387
5-(2,6-difluoro-phenyl)-3-iodo-1-(tetrahydro-pyran-2-yl)-1H-indazole
CID 67959753
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethenyl)indazole
CID 69420997

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane?
The IUPAC name of 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane (CID 160687082) is 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane.
What is the SMILES notation for 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane?
The canonical SMILES for 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane is C#Cc1ccc2c(c1)c(F)nn2C1CCCCO1.FC(F)(F)CI.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.
What is the InChIKey of 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane?
The InChIKey is ROXFUPHICIBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O.C14H13FN2O.C2H2F3I/c17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-2-10-6-7-12-11(9-10)14(15)16-17(12)13-5-3-4-8-18-13;3-2(4,5)1-6/h6-7,10,14H,1-2,5,8-9H2;1,6-7,9,13H,3-5,8H2;1H2.
What are the key properties of 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane?
5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane has a molecular weight of 780.50 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-fluoro-1-(oxan-2-yl)indazole;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 160687082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).