(2-phenylethylamino) 2,2,2-trifluoroacetate

C10H10F3NO2 — CID 175581957

IUPAC(2-phenylethylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)9(15)16-14-7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2
InChIKeyKQWKMPQMNIFDOE-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.84
Rot. Bonds4

About (2-phenylethylamino) 2,2,2-trifluoroacetate

(2-phenylethylamino) 2,2,2-trifluoroacetate (PubChem CID 175581957) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is (2-phenylethylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-phenylethylamino) 2,2,2-trifluoroacetate
PubChem CID175581957
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name(2-phenylethylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)9(15)16-14-7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2
InChIKeyKQWKMPQMNIFDOE-UHFFFAOYSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylethylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (2-phenylethylamino) 2,2,2-trifluoroacetate (CID 175581957) is (2-phenylethylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-phenylethylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-phenylethylamino) 2,2,2-trifluoroacetate is O=C(ONCCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2-phenylethylamino) 2,2,2-trifluoroacetate?
The InChIKey is KQWKMPQMNIFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c11-10(12,13)9(15)16-14-7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2.
What are the key properties of (2-phenylethylamino) 2,2,2-trifluoroacetate?
(2-phenylethylamino) 2,2,2-trifluoroacetate has a molecular weight of 233.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylethylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).