2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate

C24H27F3N2O2 — CID 175877757

IUPAC2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(Cn1nc(-c2ccc(C(C)(C)C)cc2)c2ccccc21)C(=O)OCC(F)(F)F
InChIInChI=1S/C24H27F3N2O2/c1-22(2,3)17-12-10-16(11-13-17)20-18-8-6-7-9-19(18)29(28-20)14-23(4,5)21(30)31-15-24(25,26)27/h6-13H,14-15H2,1-5H3
InChIKeyBSLNSAYNWOQQJC-UHFFFAOYSA-N
MW432.49 g/mol
LogP6.13
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate

2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 175877757) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate
PubChem CID175877757
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(Cn1nc(-c2ccc(C(C)(C)C)cc2)c2ccccc21)C(=O)OCC(F)(F)F
InChIInChI=1S/C24H27F3N2O2/c1-22(2,3)17-12-10-16(11-13-17)20-18-8-6-7-9-19(18)29(28-20)14-23(4,5)21(30)31-15-24(25,26)27/h6-13H,14-15H2,1-5H3
InChIKeyBSLNSAYNWOQQJC-UHFFFAOYSA-N
XLogP6.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate
CID 175877600
3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate
CID 175877555
3,3,3-trifluoroprop-1-en-2-yl 3-[3-(3-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate
CID 175877542
3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate
CID 175877620
3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate
CID 175877565
ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67059764
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
CID 54577000
2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
CID 53357864
3-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 157032549

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate (CID 175877757) is 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate is CC(C)(Cn1nc(-c2ccc(C(C)(C)C)cc2)c2ccccc21)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is BSLNSAYNWOQQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-22(2,3)17-12-10-16(11-13-17)20-18-8-6-7-9-19(18)29(28-20)14-23(4,5)21(30)31-15-24(25,26)27/h6-13H,14-15H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 432.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 175877757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).