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

C14H24F3NO2 — CID 116536211

IUPAC3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO2/c1-3-6-13(12(19)20)8-9-18(10-13)11(2)5-4-7-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyMMQVCCYFABNIFN-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.68
Rot. Bonds7

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

3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 116536211) has the molecular formula C14H24F3NO2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID116536211
Molecular FormulaC14H24F3NO2
Molecular Weight295.34 g/mol
Exact Mass295.18
IUPAC Name3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3NO2/c1-3-6-13(12(19)20)8-9-18(10-13)11(2)5-4-7-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyMMQVCCYFABNIFN-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid (CID 116536211) is 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(C)CCCC(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is MMQVCCYFABNIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2/c1-3-6-13(12(19)20)8-9-18(10-13)11(2)5-4-7-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 116536211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).