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

C10H17F3N2O2 — CID 80995909

IUPAC2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-14(2)7-3-4-15(5-7)6-8(9(16)17)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyIXENUPOHAVPMIV-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.89
Rot. Bonds4

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

2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80995909) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80995909
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C1CCN(CC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-14(2)7-3-4-15(5-7)6-8(9(16)17)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyIXENUPOHAVPMIV-UHFFFAOYSA-N
XLogP0.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 80995909) is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is CN(C)C1CCN(CC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is IXENUPOHAVPMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-14(2)7-3-4-15(5-7)6-8(9(16)17)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 254.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80995909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).