2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid

C8H12F3NO3 — CID 61000684

IUPAC2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-5(2)12(4-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeySIQSRMHHDJABMJ-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.26
Rot. Bonds4

About 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 61000684) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID61000684
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-5(2)12(4-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeySIQSRMHHDJABMJ-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2,2-Trifluoro-N-Methylacetamido)Acetic Acid
CID 261948
N,N-di-isopropyloxamic acid
CID 10910050
2-[N-(propan-2-yl)acetamido]acetic acid
CID 13930744
2-[2-Oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 23539839
2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 61607477
2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoacetic acid
CID 61607634
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
2-[2,2-Difluorobutanoyl(methyl)amino]acetic acid
CID 88907353
2-[Formyl(3,3,3-trifluoropropyl)amino]acetic acid
CID 89255481
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
Carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 130266503

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 61000684) is 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is SIQSRMHHDJABMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-5(2)12(4-6(13)14)7(15)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 61000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).