2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

C12H21F3N2O2 — CID 80995910

IUPAC2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)C1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-17(4-2)9-5-6-16(7-9)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyDFNYCZCNQHCKGI-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.67
Rot. Bonds6

About 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80995910) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80995910
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)C1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-17(4-2)9-5-6-16(7-9)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyDFNYCZCNQHCKGI-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 80995910) is 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is CCN(CC)C1CCN(CC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DFNYCZCNQHCKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-17(4-2)9-5-6-16(7-9)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).