(2-methylpropanoylamino) 2,2,2-trifluoroacetate

C6H8F3NO3 — CID 175051411

IUPAC(2-methylpropanoylamino) 2,2,2-trifluoroacetate
SMILESCC(C)C(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(2)4(11)10-13-5(12)6(7,8)9/h3H,1-2H3,(H,10,11)
InChIKeyLPTKYFZUXQTFQD-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.78
Rot. Bonds1

About (2-methylpropanoylamino) 2,2,2-trifluoroacetate

(2-methylpropanoylamino) 2,2,2-trifluoroacetate (PubChem CID 175051411) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (2-methylpropanoylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-methylpropanoylamino) 2,2,2-trifluoroacetate
PubChem CID175051411
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(2-methylpropanoylamino) 2,2,2-trifluoroacetate
SMILESCC(C)C(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(2)4(11)10-13-5(12)6(7,8)9/h3H,1-2H3,(H,10,11)
InChIKeyLPTKYFZUXQTFQD-UHFFFAOYSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Cyclopropanecarbonylamino) 2,2,2-trifluoroacetate
CID 18329051
2-Methylpropanamide;2,2,2-trifluoroacetic acid
CID 19011375
3,3,3-trifluoro-N-hydroxy-2-methylpropanamide
CID 22287384
Acetamido 2,2,2-trifluoroacetate
CID 57980981
N-(2,2-difluoroethoxy)-2-methylpropanamide
CID 131208584
(Propanoylamino) 2,2,2-trifluoroacetate
CID 140224069
[(2,2,2-Trifluoroacetyl)amino] butanoate
CID 140661866
[(3,3,3-Trifluoro-2-methylpropanoyl)amino] acetate
CID 22287204
2-methyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81344051
3,3,3-trifluoro-N-(2-methylpropoxy)propanamide
CID 115410120
3,3,3-trifluoro-N-methoxy-2-methylpropanamide
CID 126994876
(Butanoylamino) 2,2,2-trifluoroacetate
CID 154558223

Frequently Asked Questions

What is the IUPAC name of (2-methylpropanoylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (2-methylpropanoylamino) 2,2,2-trifluoroacetate (CID 175051411) is (2-methylpropanoylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-methylpropanoylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-methylpropanoylamino) 2,2,2-trifluoroacetate is CC(C)C(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of (2-methylpropanoylamino) 2,2,2-trifluoroacetate?
The InChIKey is LPTKYFZUXQTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(2)4(11)10-13-5(12)6(7,8)9/h3H,1-2H3,(H,10,11).
What are the key properties of (2-methylpropanoylamino) 2,2,2-trifluoroacetate?
(2-methylpropanoylamino) 2,2,2-trifluoroacetate has a molecular weight of 199.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropanoylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175051411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).