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

C14H17F5N2O2 — CID 71184981

IUPACethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1C(F)(F)CCC2
InChIInChI=1S/C14H17F5N2O2/c1-3-9(12(22)23-4-2)21-11-8(6-5-7-13(11,15)16)10(20-21)14(17,18)19/h9H,3-7H2,1-2H3
InChIKeyRYQMYMRXDNMFMV-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.84
Rot. Bonds4

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

ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate (PubChem CID 71184981) has the molecular formula C14H17F5N2O2 and a molecular weight of 340.29 g/mol. Its IUPAC name is ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate
PubChem CID71184981
Molecular FormulaC14H17F5N2O2
Molecular Weight340.29 g/mol
Exact Mass340.12
IUPAC Nameethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1C(F)(F)CCC2
InChIInChI=1S/C14H17F5N2O2/c1-3-9(12(22)23-4-2)21-11-8(6-5-7-13(11,15)16)10(20-21)14(17,18)19/h9H,3-7H2,1-2H3
InChIKeyRYQMYMRXDNMFMV-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate?
The IUPAC name of ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate (CID 71184981) is ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate?
The canonical SMILES for ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate is CCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1C(F)(F)CCC2.
What is the InChIKey of ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate?
The InChIKey is RYQMYMRXDNMFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2O2/c1-3-9(12(22)23-4-2)21-11-8(6-5-7-13(11,15)16)10(20-21)14(17,18)19/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate?
ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate has a molecular weight of 340.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate is sourced from PubChem (CID 71184981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).