ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate

C18H16F2N2O2 — CID 162398858

IUPACethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2ncc3ccccc32)ccc1C
InChIInChI=1S/C18H16F2N2O2/c1-3-24-17(23)18(19,20)15-10-14(9-8-12(15)2)22-16-7-5-4-6-13(16)11-21-22/h4-11H,3H2,1-2H3
InChIKeyJYFKNSDZAGDKHC-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.99
Rot. Bonds4

About ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate

ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate (PubChem CID 162398858) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate
PubChem CID162398858
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Nameethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2ncc3ccccc32)ccc1C
InChIInChI=1S/C18H16F2N2O2/c1-3-24-17(23)18(19,20)15-10-14(9-8-12(15)2)22-16-7-5-4-6-13(16)11-21-22/h4-11H,3H2,1-2H3
InChIKeyJYFKNSDZAGDKHC-UHFFFAOYSA-N
XLogP3.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate (CID 162398858) is ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate is CCOC(=O)C(F)(F)c1cc(-n2ncc3ccccc32)ccc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate?
The InChIKey is JYFKNSDZAGDKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-3-24-17(23)18(19,20)15-10-14(9-8-12(15)2)22-16-7-5-4-6-13(16)11-21-22/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate?
ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate has a molecular weight of 330.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(5-indazol-1-yl-2-methylphenyl)acetate is sourced from PubChem (CID 162398858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).