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

C9H14F3NO3 — CID 62229904

IUPAC3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-2-3-4-13(6-9(10,11)12)7(14)5-8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyVHBMZQINXOSVAT-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.65
Rot. Bonds6

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

3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 62229904) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID62229904
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H14F3NO3/c1-2-3-4-13(6-9(10,11)12)7(14)5-8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyVHBMZQINXOSVAT-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.65
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-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 62229904) is 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CCCCN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is VHBMZQINXOSVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-3-4-13(6-9(10,11)12)7(14)5-8(15)16/h2-6H2,1H3,(H,15,16).
What are the key properties of 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).