(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate

C7H12F3NO2 — CID 87865006

IUPAC(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
SMILESCC(C)(C)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-6(2,3)4(11)13-5(12)7(8,9)10/h4H,11H2,1-3H3
InChIKeyJNZPGNDMTKUHAT-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.42
Rot. Bonds1

About (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate

(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate (PubChem CID 87865006) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
PubChem CID87865006
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
SMILESCC(C)(C)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-6(2,3)4(11)13-5(12)7(8,9)10/h4H,11H2,1-3H3
InChIKeyJNZPGNDMTKUHAT-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate
CID 12614269
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
tri(propan-2-yl)-(2,2,2-trifluoroacetyl)oxyphosphanium
CID 57090971
(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate
CID 57262567
(2S)-2-amino-5-(2,2,2-trifluoroacetyl)oxyhexanoic acid
CID 178040034
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
1-cyanoethyl 2,2,2-trifluoroacetate
CID 130675786
methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042

Frequently Asked Questions

What is the IUPAC name of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate (CID 87865006) is (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate is CC(C)(C)C(N)OC(=O)C(F)(F)F.
What is the InChIKey of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate?
The InChIKey is JNZPGNDMTKUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-6(2,3)4(11)13-5(12)7(8,9)10/h4H,11H2,1-3H3.
What are the key properties of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate?
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate has a molecular weight of 199.17 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87865006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).