2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid

C12H22F3NO2 — CID 55055456

IUPAC2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
SMILESCCCN(CC(F)(F)F)CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H22F3NO2/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyBFOHCDMEVSXZRS-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.15
Rot. Bonds8

About 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid

2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid (PubChem CID 55055456) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
PubChem CID55055456
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
SMILESCCCN(CC(F)(F)F)CC(CC)(CC)C(=O)O
InChIInChI=1S/C12H22F3NO2/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyBFOHCDMEVSXZRS-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid (CID 55055456) is 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid is CCCN(CC(F)(F)F)CC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid?
The InChIKey is BFOHCDMEVSXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-4-7-16(9-12(13,14)15)8-11(5-2,6-3)10(17)18/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid?
2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid has a molecular weight of 269.31 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid is sourced from PubChem (CID 55055456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).