4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

C7H12F3NO2 — CID 60892736

IUPAC4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyMBBFJZURKDWBSY-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.35
Rot. Bonds5

About 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60892736) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60892736
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyMBBFJZURKDWBSY-UHFFFAOYSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60892736) is 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is CN(CCCC(=O)O)CC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is MBBFJZURKDWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-11(5-7(8,9)10)4-2-3-6(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60892736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).