3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C9H14F3NO3 — CID 62230601

IUPAC3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(2)4-13(5-9(10,11)12)7(14)3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyWPDYGKVNWYRAAN-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.51
Rot. Bonds5

About 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 62230601) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID62230601
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(2)4-13(5-9(10,11)12)7(14)3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyWPDYGKVNWYRAAN-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 62230601) is 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CC(C)CN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is WPDYGKVNWYRAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(2)4-13(5-9(10,11)12)7(14)3-8(15)16/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).