2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H16F3NO3 — CID 79356026

IUPAC2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(O)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,16)3-4-13(5-7(14)15)6-9(10,11)12/h16H,3-6H2,1-2H3,(H,14,15)
InChIKeyKHBFMUARLKNIOL-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.10
Rot. Bonds6

About 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79356026) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79356026
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(O)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,16)3-4-13(5-7(14)15)6-9(10,11)12/h16H,3-6H2,1-2H3,(H,14,15)
InChIKeyKHBFMUARLKNIOL-UHFFFAOYSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79356026) is 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(O)CCN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KHBFMUARLKNIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,16)3-4-13(5-7(14)15)6-9(10,11)12/h16H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylbutyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79356026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).