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

C7H10F3NO3 — CID 80538397

IUPAC2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyCAJBOBPLWCOBEF-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.78
Rot. Bonds4

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

2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 80538397) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID80538397
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyCAJBOBPLWCOBEF-UHFFFAOYSA-N
XLogP0.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 131127978
4-(methoxycarbonylamino)-2-methylbutanoic acid
CID 80540364
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
4-(carbamothioylamino)-2-methylbutanoic acid
CID 88920180
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 104829285
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
4-(2-aminobutanoylamino)-2-methylbutanoic acid
CID 80539879
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
5-[(2-amino-2-ethylbutanoyl)amino]-2-methylpentanoic acid
CID 112547757
4-(ethylamino)-2-methylbutanoic acid
CID 54099328

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 80538397) is 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(CCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is CAJBOBPLWCOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 80538397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).