2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

C9H16F3NO3 — CID 63902321

IUPAC2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-3-6(2)13(5-8(15)16)4-7(14)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyVNSDETJLXBMXFM-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.09
Rot. Bonds6

About 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid

2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (PubChem CID 63902321) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
PubChem CID63902321
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-3-6(2)13(5-8(15)16)4-7(14)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyVNSDETJLXBMXFM-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid (CID 63902321) is 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is CCC(C)N(CC(=O)O)CC(O)C(F)(F)F.
What is the InChIKey of 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
The InChIKey is VNSDETJLXBMXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-3-6(2)13(5-8(15)16)4-7(14)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid?
2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid is sourced from PubChem (CID 63902321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).