ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate

C14H19F3N2O2 — CID 71186943

IUPACethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-3-10(13(20)21-4-2)19-11-8-6-5-7-9(11)12(18-19)14(15,16)17/h10H,3-8H2,1-2H3
InChIKeyBYCITHODPKHQRT-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate

ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (PubChem CID 71186943) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
PubChem CID71186943
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nameethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-3-10(13(20)21-4-2)19-11-8-6-5-7-9(11)12(18-19)14(15,16)17/h10H,3-8H2,1-2H3
InChIKeyBYCITHODPKHQRT-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (CID 71186943) is ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is CCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The InChIKey is BYCITHODPKHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-3-10(13(20)21-4-2)19-11-8-6-5-7-9(11)12(18-19)14(15,16)17/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate has a molecular weight of 304.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is sourced from PubChem (CID 71186943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).