3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid

C13H22F3NO2 — CID 116536210

IUPAC3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-12(11(18)19)7-8-17(9-12)10(2)5-4-6-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyFXPICGJJENTOQV-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds6

About 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 116536210) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID116536210
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-12(11(18)19)7-8-17(9-12)10(2)5-4-6-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyFXPICGJJENTOQV-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid (CID 116536210) is 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is FXPICGJJENTOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-12(11(18)19)7-8-17(9-12)10(2)5-4-6-13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 116536210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).