4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

C6H8F3NO3 — CID 43396595

IUPAC4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyBHXLYJHEULRMHF-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.53
Rot. Bonds4

About 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 43396595) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID43396595
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyBHXLYJHEULRMHF-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (CID 43396595) is 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is O=C(O)CCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is BHXLYJHEULRMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 43396595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).