ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate

C12H14F4N2O2 — CID 71186744

IUPACethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2
InChIInChI=1S/C12H14F4N2O2/c1-2-20-8(19)6-18-10-7(9(17-18)11(13)14)4-3-5-12(10,15)16/h11H,2-6H2,1H3
InChIKeyXNUNDYSXQARCSX-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate

ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate (PubChem CID 71186744) has the molecular formula C12H14F4N2O2 and a molecular weight of 294.25 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate
PubChem CID71186744
Molecular FormulaC12H14F4N2O2
Molecular Weight294.25 g/mol
Exact Mass294.10
IUPAC Nameethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2
InChIInChI=1S/C12H14F4N2O2/c1-2-20-8(19)6-18-10-7(9(17-18)11(13)14)4-3-5-12(10,15)16/h11H,2-6H2,1H3
InChIKeyXNUNDYSXQARCSX-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate (CID 71186744) is ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate?
The InChIKey is XNUNDYSXQARCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2/c1-2-20-8(19)6-18-10-7(9(17-18)11(13)14)4-3-5-12(10,15)16/h11H,2-6H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate has a molecular weight of 294.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetate is sourced from PubChem (CID 71186744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).