2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C6H8F3NO3 — CID 22592668

IUPAC2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyPEHBBHOVUUQKHN-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.53
Rot. Bonds3

About 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 22592668) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID22592668
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)
InChIKeyPEHBBHOVUUQKHN-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 22592668) is 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CCC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is PEHBBHOVUUQKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 22592668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).