3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid

C9H16F3NO3 — CID 114495055

IUPAC3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
SMILESCCC(C)(O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-4-7(2,16)5-13-8(3,6(14)15)9(10,11)12/h13,16H,4-5H2,1-3H3,(H,14,15)
InChIKeyLUEDYWLPXVICIN-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.14
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid (PubChem CID 114495055) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
PubChem CID114495055
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
SMILESCCC(C)(O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-4-7(2,16)5-13-8(3,6(14)15)9(10,11)12/h13,16H,4-5H2,1-3H3,(H,14,15)
InChIKeyLUEDYWLPXVICIN-UHFFFAOYSA-N
XLogP1.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid (CID 114495055) is 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid is CCC(C)(O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid?
The InChIKey is LUEDYWLPXVICIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-4-7(2,16)5-13-8(3,6(14)15)9(10,11)12/h13,16H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.14, 5 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-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).