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

C20H18F4N2O2 — CID 175877600

IUPAC2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(Cn1nc(-c2ccc(F)cc2)c2ccccc21)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H18F4N2O2/c1-19(2,18(27)28-12-20(22,23)24)11-26-16-6-4-3-5-15(16)17(25-26)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyMTAFFOSDYSPUAH-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.97
Rot. Bonds5

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

2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 175877600) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate
PubChem CID175877600
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(Cn1nc(-c2ccc(F)cc2)c2ccccc21)C(=O)OCC(F)(F)F
InChIInChI=1S/C20H18F4N2O2/c1-19(2,18(27)28-12-20(22,23)24)11-26-16-6-4-3-5-15(16)17(25-26)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyMTAFFOSDYSPUAH-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 3-[3-(4-tert-butylphenyl)indazol-1-yl]-2,2-dimethylpropanoate
CID 175877757
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 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate
CID 175877565
N-[(4-fluorophenyl)methyl]-2-(3-phenylindazol-1-yl)acetamide
CID 3441862
3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate
CID 175877620
3-(4-fluorophenyl)-1-methylsulfonylindazole
CID 175711300
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236
3-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 157032549
3-(4-fluorophenyl)-N-(2H-tetrazol-5-yl)indazole-1-carboxamide
CID 173167805
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
CID 44610403

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate (CID 175877600) is 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate is CC(C)(Cn1nc(-c2ccc(F)cc2)c2ccccc21)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is MTAFFOSDYSPUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c1-19(2,18(27)28-12-20(22,23)24)11-26-16-6-4-3-5-15(16)17(25-26)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate?
2,2,2-trifluoroethyl 3-[3-(4-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 394.37 g/mol, XLogP of 4.97, 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-fluorophenyl)indazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 175877600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).