2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole

C31H27F3N2O — CID 67021169

IUPAC2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESCC(C)(C)c1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C31H27F3N2O/c1-30(2,3)25-16-7-8-18-27(25)37-23-14-9-13-22(19-23)29-24-15-10-17-26(31(32,33)34)28(24)35-36(29)20-21-11-5-4-6-12-21/h4-19H,20H2,1-3H3
InChIKeyMVRCZWZUNKEYEC-UHFFFAOYSA-N
MW500.56 g/mol
LogP8.86
Rot. Bonds5

About 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole (PubChem CID 67021169) has the molecular formula C31H27F3N2O and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
PubChem CID67021169
Molecular FormulaC31H27F3N2O
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
SMILESCC(C)(C)c1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C31H27F3N2O/c1-30(2,3)25-16-7-8-18-27(25)37-23-14-9-13-22(19-23)29-24-15-10-17-26(31(32,33)34)28(24)35-36(29)20-21-11-5-4-6-12-21/h4-19H,20H2,1-3H3
InChIKeyMVRCZWZUNKEYEC-UHFFFAOYSA-N
XLogP8.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole (CID 67021169) is 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole is CC(C)(C)c1ccccc1Oc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is MVRCZWZUNKEYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O/c1-30(2,3)25-16-7-8-18-27(25)37-23-14-9-13-22(19-23)29-24-15-10-17-26(31(32,33)34)28(24)35-36(29)20-21-11-5-4-6-12-21/h4-19H,20H2,1-3H3.
What are the key properties of 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 500.56 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).