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

C20H17F3N2O2 — CID 175877620

IUPAC3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate
SMILESC=C(OC(=O)C(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-13(19(26)27-14(2)20(21,22)23)12-25-17-11-7-6-10-16(17)18(24-25)15-8-4-3-5-9-15/h3-11,13H,2,12H2,1H3
InChIKeySCCBLORLHUEMHL-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.96
Rot. Bonds5

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

3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate (PubChem CID 175877620) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate
PubChem CID175877620
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate
SMILESC=C(OC(=O)C(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-13(19(26)27-14(2)20(21,22)23)12-25-17-11-7-6-10-16(17)18(24-25)15-8-4-3-5-9-15/h3-11,13H,2,12H2,1H3
InChIKeySCCBLORLHUEMHL-UHFFFAOYSA-N
XLogP4.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.96
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 2-methyl-3-(3-phenylindazol-1-yl)propanoate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate (CID 175877620) is 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate is C=C(OC(=O)C(C)Cn1nc(-c2ccccc2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate?
The InChIKey is SCCBLORLHUEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-13(19(26)27-14(2)20(21,22)23)12-25-17-11-7-6-10-16(17)18(24-25)15-8-4-3-5-9-15/h3-11,13H,2,12H2,1H3.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate?
3,3,3-trifluoroprop-1-en-2-yl 2-methyl-3-(3-phenylindazol-1-yl)propanoate has a molecular weight of 374.36 g/mol, XLogP of 4.96, 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-methyl-3-(3-phenylindazol-1-yl)propanoate is sourced from PubChem (CID 175877620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).