3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid

C8H14F3NO3 — CID 103238022

IUPAC3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid
SMILESCCC(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-2-5(4-13)12-3-6(7(14)15)8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15)
InChIKeyRLHOYNMSXDWCDD-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.61
Rot. Bonds6

About 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid (PubChem CID 103238022) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid
PubChem CID103238022
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid
SMILESCCC(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-2-5(4-13)12-3-6(7(14)15)8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15)
InChIKeyRLHOYNMSXDWCDD-UHFFFAOYSA-N
XLogP0.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propanoic acid, 3-[(2-hydroxy-1,1-dimethylethyl)amino]-2-methyl-
CID 43538678
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
CID 54961874
3-[2-(2,2,2-Trifluoroethoxy)ethylamino]butanoic acid
CID 63827356
2-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoic acid
CID 63828766
3-Methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
CID 63900683
2-Methyl-3-(2,2,2-trifluoroethylamino)butanoic acid
CID 79391943
2-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 79396878
2-Methyl-3-(3,3,3-trifluoropropylamino)butanoic acid
CID 79397957
3,3,3-Trifluoro-2-(3-hydroxypropylamino)-2-methylpropanoic acid
CID 79792001
3,3,3-Trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid
CID 80996113
3,3,3-Trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid
CID 84721046
2-[(2-Ethoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103230123

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid (CID 103238022) is 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid is CCC(CO)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid?
The InChIKey is RLHOYNMSXDWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-2-5(4-13)12-3-6(7(14)15)8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid has a molecular weight of 229.20 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).