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

C7H13F3INO2 — CID 173177827

IUPAC(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide
SMILESCC(C)(C)C(N)OC(=O)C(F)(F)F.I
InChIInChI=1S/C7H12F3NO2.HI/c1-6(2,3)4(11)13-5(12)7(8,9)10;/h4H,11H2,1-3H3;1H
InChIKeySPBWPPUXCYRAKP-UHFFFAOYSA-N
MW327.08 g/mol
LogP2.04
Rot. Bonds1

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

(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide (PubChem CID 173177827) has the molecular formula C7H13F3INO2 and a molecular weight of 327.08 g/mol. Its IUPAC name is (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide.

Molecular Properties

Compound Name(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide
PubChem CID173177827
Molecular FormulaC7H13F3INO2
Molecular Weight327.08 g/mol
Exact Mass326.99
IUPAC Name(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide
SMILESCC(C)(C)C(N)OC(=O)C(F)(F)F.I
InChIInChI=1S/C7H12F3NO2.HI/c1-6(2,3)4(11)13-5(12)7(8,9)10;/h4H,11H2,1-3H3;1H
InChIKeySPBWPPUXCYRAKP-UHFFFAOYSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.08
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide?
The IUPAC name of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide (CID 173177827) is (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide.
What is the SMILES notation for (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide?
The canonical SMILES for (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide is CC(C)(C)C(N)OC(=O)C(F)(F)F.I.
What is the InChIKey of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide?
The InChIKey is SPBWPPUXCYRAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2.HI/c1-6(2,3)4(11)13-5(12)7(8,9)10;/h4H,11H2,1-3H3;1H.
What are the key properties of (1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide?
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate;hydroiodide has a molecular weight of 327.08 g/mol, XLogP of 2.04, 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;hydroiodide is sourced from PubChem (CID 173177827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).