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

C8H14F3NO3 — CID 63900062

IUPAC2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-3-5(7(14)15)12(2)4-6(13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyIOKUDDLHAMRMID-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.70
Rot. Bonds5

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

2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (PubChem CID 63900062) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
PubChem CID63900062
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-3-5(7(14)15)12(2)4-6(13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyIOKUDDLHAMRMID-UHFFFAOYSA-N
XLogP0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.70
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-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882
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
2-[Methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60892347
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61604776
2-[Propyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61604798
2-[Propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61604966
2-[Ethyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61605117
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61605121

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (CID 63900062) is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is CCC(C(=O)O)N(C)CC(O)C(F)(F)F.
What is the InChIKey of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The InChIKey is IOKUDDLHAMRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-3-5(7(14)15)12(2)4-6(13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid has a molecular weight of 229.20 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is sourced from PubChem (CID 63900062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).