ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate

C13H16F2N2O2 — CID 71185095

IUPACethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
SMILESCCOC(=O)CC1CC2CC2c2[nH]nc(C(F)F)c21
InChIInChI=1S/C13H16F2N2O2/c1-2-19-9(18)5-7-3-6-4-8(6)11-10(7)12(13(14)15)17-16-11/h6-8,13H,2-5H2,1H3,(H,16,17)
InChIKeyPHOBAPDPQNBGMH-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate

ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate (PubChem CID 71185095) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
PubChem CID71185095
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate
SMILESCCOC(=O)CC1CC2CC2c2[nH]nc(C(F)F)c21
InChIInChI=1S/C13H16F2N2O2/c1-2-19-9(18)5-7-3-6-4-8(6)11-10(7)12(13(14)15)17-16-11/h6-8,13H,2-5H2,1H3,(H,16,17)
InChIKeyPHOBAPDPQNBGMH-UHFFFAOYSA-N
XLogP2.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate (CID 71185095) is ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate is CCOC(=O)CC1CC2CC2c2[nH]nc(C(F)F)c21.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate?
The InChIKey is PHOBAPDPQNBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-2-19-9(18)5-7-3-6-4-8(6)11-10(7)12(13(14)15)17-16-11/h6-8,13H,2-5H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate?
ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate has a molecular weight of 270.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetate is sourced from PubChem (CID 71185095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).