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

C12H13F5N2O2 — CID 71185102

IUPACethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-21-8(20)6-19-7-4-3-5-11(13,14)9(7)10(18-19)12(15,16)17/h2-6H2,1H3
InChIKeyIMXDBKKEWZYZSS-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.89
Rot. Bonds3

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

ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (PubChem CID 71185102) has the molecular formula C12H13F5N2O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
PubChem CID71185102
Molecular FormulaC12H13F5N2O2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F
InChIInChI=1S/C12H13F5N2O2/c1-2-21-8(20)6-19-7-4-3-5-11(13,14)9(7)10(18-19)12(15,16)17/h2-6H2,1H3
InChIKeyIMXDBKKEWZYZSS-UHFFFAOYSA-N
XLogP2.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (CID 71185102) is ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.
What is the InChIKey of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
The InChIKey is IMXDBKKEWZYZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O2/c1-2-21-8(20)6-19-7-4-3-5-11(13,14)9(7)10(18-19)12(15,16)17/h2-6H2,1H3.
What are the key properties of ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?
ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate has a molecular weight of 312.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is sourced from PubChem (CID 71185102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).