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

C9H16F3NO3 — CID 79810251

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

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

2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (PubChem CID 79810251) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
PubChem CID79810251
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
SMILESCCC(CC)(NCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-3-8(4-2,7(15)16)13-5-6(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyLOOJBOSWUWLDLU-UHFFFAOYSA-N
XLogP1.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid (CID 79810251) is 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is CCC(CC)(NCC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
The InChIKey is LOOJBOSWUWLDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-3-8(4-2,7(15)16)13-5-6(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid?
2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid is sourced from PubChem (CID 79810251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).