3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid

C9H16F3NO3 — CID 80996113

IUPAC3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)N(CCO)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-6(2)13(3-4-14)5-7(8(15)16)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyDQHPCQMXDMRSMG-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.95
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid (PubChem CID 80996113) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid
PubChem CID80996113
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)N(CCO)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-6(2)13(3-4-14)5-7(8(15)16)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyDQHPCQMXDMRSMG-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid (CID 80996113) is 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid is CC(C)N(CCO)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid?
The InChIKey is DQHPCQMXDMRSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-6(2)13(3-4-14)5-7(8(15)16)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).