3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate

C21H18F4N2O2 — CID 175877565

IUPAC3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2cccc(F)c21)C(F)(F)F
InChIInChI=1S/C21H18F4N2O2/c1-13(21(23,24)25)29-19(28)20(2,3)12-27-18-15(10-7-11-16(18)22)17(26-27)14-8-5-4-6-9-14/h4-11H,1,12H2,2-3H3
InChIKeyUVGKJFNSPJRKKC-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.49
Rot. Bonds5

About 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate

3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate (PubChem CID 175877565) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate
PubChem CID175877565
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2cccc(F)c21)C(F)(F)F
InChIInChI=1S/C21H18F4N2O2/c1-13(21(23,24)25)29-19(28)20(2,3)12-27-18-15(10-7-11-16(18)22)17(26-27)14-8-5-4-6-9-14/h4-11H,1,12H2,2-3H3
InChIKeyUVGKJFNSPJRKKC-UHFFFAOYSA-N
XLogP5.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate (CID 175877565) is 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate is C=C(OC(=O)C(C)(C)Cn1nc(-c2ccccc2)c2cccc(F)c21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate?
The InChIKey is UVGKJFNSPJRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-13(21(23,24)25)29-19(28)20(2,3)12-27-18-15(10-7-11-16(18)22)17(26-27)14-8-5-4-6-9-14/h4-11H,1,12H2,2-3H3.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate?
3,3,3-trifluoroprop-1-en-2-yl 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate has a molecular weight of 406.38 g/mol, XLogP of 5.49, 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 3-(7-fluoro-3-phenylindazol-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 175877565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).