4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid

C7H12F3NO3 — CID 83821487

IUPAC4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid
SMILESCN(CCO)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-11(2-3-12)5(4-6(13)14)7(8,9)10/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeyZDWLEJNLYASPCF-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.32
Rot. Bonds5

About 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid

4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid (PubChem CID 83821487) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid
PubChem CID83821487
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid
SMILESCN(CCO)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-11(2-3-12)5(4-6(13)14)7(8,9)10/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeyZDWLEJNLYASPCF-UHFFFAOYSA-N
XLogP0.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 134423704
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
1-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 145202543
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
2-[Ethyl(methyl)amino]-4,4-difluorobutanoic acid
CID 169911819
3-(Dimethylamino)-4,4,4-trifluorobutanoic acid
CID 46864100
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058
4,4,4-Trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55146719
3-[Cyclopropyl(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 55147674
3-[Methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60891395
2-[Methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60892347

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid (CID 83821487) is 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid is CN(CCO)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid?
The InChIKey is ZDWLEJNLYASPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-11(2-3-12)5(4-6(13)14)7(8,9)10/h5,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid?
4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid has a molecular weight of 215.17 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 83821487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).