[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate

C14H18F3NO2 — CID 70888146

IUPAC[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate
SMILESCC(=O)OC1CCn2c(cc(C(F)(F)F)c2C(C)C)C1
InChIInChI=1S/C14H18F3NO2/c1-8(2)13-12(14(15,16)17)7-10-6-11(20-9(3)19)4-5-18(10)13/h7-8,11H,4-6H2,1-3H3
InChIKeyLAWOBSBHNMMENJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.51
Rot. Bonds2

About [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate

[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate (PubChem CID 70888146) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate.

Molecular Properties

Compound Name[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate
PubChem CID70888146
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate
SMILESCC(=O)OC1CCn2c(cc(C(F)(F)F)c2C(C)C)C1
InChIInChI=1S/C14H18F3NO2/c1-8(2)13-12(14(15,16)17)7-10-6-11(20-9(3)19)4-5-18(10)13/h7-8,11H,4-6H2,1-3H3
InChIKeyLAWOBSBHNMMENJ-UHFFFAOYSA-N
XLogP3.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate
CID 134944116
3-Methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-6,7-diol
CID 68074527
3-Propan-2-yl-7-propan-2-yloxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine
CID 68074530
Methyl 3-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-7-carboxylate
CID 68074532
[3-Methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate
CID 68074639
7-Methoxy-3-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine
CID 68074692
6,7-Dimethoxy-3-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine
CID 68074693
butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
CID 70223743
butyl (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine-1-carboxylate
CID 70223813
6-Methoxy-3-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine
CID 70826423
3-Propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-6,7-diol
CID 70826426
7-Methoxy-3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine
CID 70888128

Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate?
The IUPAC name of [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate (CID 70888146) is [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate.
What is the SMILES notation for [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate?
The canonical SMILES for [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate is CC(=O)OC1CCn2c(cc(C(F)(F)F)c2C(C)C)C1.
What is the InChIKey of [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate?
The InChIKey is LAWOBSBHNMMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-8(2)13-12(14(15,16)17)7-10-6-11(20-9(3)19)4-5-18(10)13/h7-8,11H,4-6H2,1-3H3.
What are the key properties of [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate?
[3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate has a molecular weight of 289.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-7-yl] acetate is sourced from PubChem (CID 70888146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).