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

C7H10F3NO3 — CID 110834695

IUPAC3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-4(3-5(12)13)11(2)6(14)7(8,9)10/h4H,3H2,1-2H3,(H,12,13)
InChIKeyHIEZUTQFDWMSQZ-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.87
Rot. Bonds3

About 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 110834695) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID110834695
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-4(3-5(12)13)11(2)6(14)7(8,9)10/h4H,3H2,1-2H3,(H,12,13)
InChIKeyHIEZUTQFDWMSQZ-UHFFFAOYSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4,4-dimethylpentan-2-yl)-2,2,2-trifluoro-N-methylacetamide
CID 130757893
3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 175076556
3-[methyl(propan-2-yloxycarbonyl)amino]butanoic acid
CID 175069072
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
CID 23511923
3-[(2-ethoxy-2-oxoacetyl)-methylamino]butanoic acid
CID 155341157
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 167791495
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
3,4-difluorohexanoic acid
CID 87326869
3-[methyl(2-methylpropyl)amino]butanoic acid
CID 43537457
4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 110834695) is 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(CC(=O)O)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is HIEZUTQFDWMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-4(3-5(12)13)11(2)6(14)7(8,9)10/h4H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 110834695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).