methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate

C12H20F3NO2 — CID 113341341

IUPACmethyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate
SMILESCCCCC(C(=O)OC)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-3-4-5-10(11(17)18-2)16-7-6-9(8-16)12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyBQVAFOYTYUUXBJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate

methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate (PubChem CID 113341341) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate
PubChem CID113341341
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namemethyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate
SMILESCCCCC(C(=O)OC)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-3-4-5-10(11(17)18-2)16-7-6-9(8-16)12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyBQVAFOYTYUUXBJ-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate (CID 113341341) is methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate is CCCCC(C(=O)OC)N1CCC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate?
The InChIKey is BQVAFOYTYUUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-3-4-5-10(11(17)18-2)16-7-6-9(8-16)12(13,14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate?
methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate has a molecular weight of 267.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 113341341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).