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

C8H12F3NO3 — CID 79807087

IUPAC2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-7(4-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyACLAGRMMFRNIQY-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds4

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

2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 79807087) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID79807087
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-7(4-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyACLAGRMMFRNIQY-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(trifluoroacetamido)propanoic acid
CID 303594
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine
CID 71405380
1-(2,2,2-Trifluoroacetamido)cyclopropane-1-carboxylic acid
CID 12988800
Methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate
CID 15006643
N-trifluoroacetyl-isovaline
CID 129724088
2-Acetamido-3-methyl-2-(propan-2-yl)butanoic acid
CID 165869967
Methyl 2-acetamido-4,4-difluoro-2-methylbutanoate
CID 138973715
N-acetyl-isovaline
CID 71355971
3-Fluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20067302
2-Acetamido-2,4,4-trifluoro-3-methylbutanoic acid
CID 20154604
(2S)-2,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 54545300
2,4-Dimethyl-2-(2,2,2-trifluoroacetamido)pentanoic acid
CID 57167489

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 79807087) is 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CCC(CC)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is ACLAGRMMFRNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-7(4-2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 79807087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).