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

C6H10F3NO2 — CID 57450715

IUPAC(1-amino-2-methylpropyl) 2,2,2-trifluoroacetate
SMILESCC(C)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-3(2)4(10)12-5(11)6(7,8)9/h3-4H,10H2,1-2H3
InChIKeyBYAXDKMZAPTXEG-UHFFFAOYSA-N
MW185.14 g/mol
LogP1.03
Rot. Bonds2

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

(1-amino-2-methylpropyl) 2,2,2-trifluoroacetate (PubChem CID 57450715) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-amino-2-methylpropyl) 2,2,2-trifluoroacetate
PubChem CID57450715
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name(1-amino-2-methylpropyl) 2,2,2-trifluoroacetate
SMILESCC(C)C(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-3(2)4(10)12-5(11)6(7,8)9/h3-4H,10H2,1-2H3
InChIKeyBYAXDKMZAPTXEG-UHFFFAOYSA-N
XLogP1.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate (CID 57450715) is (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate is CC(C)C(N)OC(=O)C(F)(F)F.
What is the InChIKey of (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate?
The InChIKey is BYAXDKMZAPTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-3(2)4(10)12-5(11)6(7,8)9/h3-4H,10H2,1-2H3.
What are the key properties of (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate?
(1-amino-2-methylpropyl) 2,2,2-trifluoroacetate has a molecular weight of 185.14 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57450715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).