3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate

C21H19F3N2O2 — CID 175684532

IUPAC3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C21H19F3N2O2/c1-14(21(22,23)24)28-19(27)20(2,3)13-26-17-12-8-7-11-16(17)18(25-26)15-9-5-4-6-10-15/h4-12H,1,13H2,2-3H3
InChIKeyYLJXFEWYBOPUKA-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.35
Rot. Bonds5

About 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate

3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate (PubChem CID 175684532) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate
PubChem CID175684532
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C21H19F3N2O2/c1-14(21(22,23)24)28-19(27)20(2,3)13-26-17-12-8-7-11-16(17)18(25-26)15-9-5-4-6-10-15/h4-12H,1,13H2,2-3H3
InChIKeyYLJXFEWYBOPUKA-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Inz-1
CID 3243873
Methyl 2-[3-(2,5-difluorophenyl)indazol-1-yl]acetate
CID 73506262
Methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]indazol-1-yl]acetate
CID 73507132
CID 73507351
CID 73507351
1-[3-(3-Fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one
CID 56840674
Methyl 2-(3-(3-fluorophenyl)-1H-indazol-1-yl)acetate
CID 49835858
Methyl 2-[3-(2-fluorophenyl)indazol-1-yl]acetate
CID 73505836
Methyl 2-[3-(2,6-difluorophenyl)indazol-1-yl]acetate
CID 73506475
Methyl 2-[3-(5-fluoro-2-methylphenyl)indazol-1-yl]acetate
CID 73506476
Methyl 2-[3-(2,3-difluorophenyl)indazol-1-yl]acetate
CID 73506477
Methyl 2-[3-[3-(trifluoromethyl)phenyl]indazol-1-yl]acetate
CID 73506914
Methyl 2-[3-[3-(2-phenylethyl)phenyl]indazol-1-yl]acetate
CID 73506044

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate (CID 175684532) is 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate is C=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate?
The InChIKey is YLJXFEWYBOPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-14(21(22,23)24)28-19(27)20(2,3)13-26-17-12-8-7-11-16(17)18(25-26)15-9-5-4-6-10-15/h4-12H,1,13H2,2-3H3.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate?
3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate has a molecular weight of 388.39 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-en-2-yl 2,2-dimethyl-3-(3-phenylindazol-1-yl)propanoate is sourced from PubChem (CID 175684532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).