tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole

C19H19F3N2O2 — CID 174630366

IUPACtert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole
SMILESCC(C)(C)OC=O.FC(F)(F)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C14H9F3N2.C5H10O2/c15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19-13;1-5(2,3)7-4-6/h1-8H,(H,18,19);4H,1-3H3
InChIKeyBOAKZOZWHVFJGM-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.21
Rot. Bonds2

About tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole

tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole (PubChem CID 174630366) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole.

Molecular Properties

Compound Nametert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole
PubChem CID174630366
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Nametert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole
SMILESCC(C)(C)OC=O.FC(F)(F)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C14H9F3N2.C5H10O2/c15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19-13;1-5(2,3)7-4-6/h1-8H,(H,18,19);4H,1-3H3
InChIKeyBOAKZOZWHVFJGM-UHFFFAOYSA-N
XLogP5.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The IUPAC name of tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole (CID 174630366) is tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole.
What is the SMILES notation for tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The canonical SMILES for tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole is CC(C)(C)OC=O.FC(F)(F)c1ccc(-c2n[nH]c3ccccc23)cc1.
What is the InChIKey of tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The InChIKey is BOAKZOZWHVFJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2.C5H10O2/c15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-19-13;1-5(2,3)7-4-6/h1-8H,(H,18,19);4H,1-3H3.
What are the key properties of tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole?
tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole has a molecular weight of 364.37 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[4-(trifluoromethyl)phenyl]-1H-indazole is sourced from PubChem (CID 174630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).