3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole

C17H8F6N2 — CID 42606083

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole
SMILESFC(F)(F)c1cc(C#Cc2[nH]nc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-4,7-9H,(H,24,25)
InChIKeyPBTMDZSKRVIXLW-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.00
Rot. Bonds

About 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole

3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole (PubChem CID 42606083) has the molecular formula C17H8F6N2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole
PubChem CID42606083
Molecular FormulaC17H8F6N2
Molecular Weight354.25 g/mol
Exact Mass354.06
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole
SMILESFC(F)(F)c1cc(C#Cc2[nH]nc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-4,7-9H,(H,24,25)
InChIKeyPBTMDZSKRVIXLW-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole (CID 42606083) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole is FC(F)(F)c1cc(C#Cc2[nH]nc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole?
The InChIKey is PBTMDZSKRVIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)5-6-15-13-3-1-2-4-14(13)24-25-15/h1-4,7-9H,(H,24,25).
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole?
3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole has a molecular weight of 354.25 g/mol, XLogP of 5.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2H-indazole is sourced from PubChem (CID 42606083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).