3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid

C12H21F3N2O2 — CID 63531134

IUPAC3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC)C1CCN(C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-16(4-2)9-5-6-17(8-9)10(7-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyKBPZNXAMDUIZAC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.81
Rot. Bonds6

About 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid

3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid (PubChem CID 63531134) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
PubChem CID63531134
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC)C1CCN(C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-16(4-2)9-5-6-17(8-9)10(7-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyKBPZNXAMDUIZAC-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid (CID 63531134) is 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid is CCN(CC)C1CCN(C(CC(=O)O)C(F)(F)F)C1.
What is the InChIKey of 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The InChIKey is KBPZNXAMDUIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-16(4-2)9-5-6-17(8-9)10(7-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63531134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).