2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H14F3NO3 — CID 79258843

IUPAC2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCCO)CC(F)(F)F
InChIInChI=1S/C8H14F3NO3/c9-8(10,11)6-12(5-7(14)15)3-1-2-4-13/h13H,1-6H2,(H,14,15)
InChIKeyMLAHXZPOPMJWEI-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.71
Rot. Bonds7

About 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258843) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258843
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCCO)CC(F)(F)F
InChIInChI=1S/C8H14F3NO3/c9-8(10,11)6-12(5-7(14)15)3-1-2-4-13/h13H,1-6H2,(H,14,15)
InChIKeyMLAHXZPOPMJWEI-UHFFFAOYSA-N
XLogP0.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)iminodiacetic acid
CID 23422580
Butyl-(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 118062826
(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 134423704
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
2-[Propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63899247
2-[3-Hydroxypropyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 78967444
2-[5-Hydroxypentyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257768
2-[2-Hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258669
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 103864928
2-[3-Hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 104318328
2-[4-Methoxybutyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 104648486

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258843) is 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CCCCO)CC(F)(F)F.
What is the InChIKey of 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is MLAHXZPOPMJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c9-8(10,11)6-12(5-7(14)15)3-1-2-4-13/h13H,1-6H2,(H,14,15).
What are the key properties of 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 229.20 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxybutyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).