[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate

C15H12F3NO2 — CID 57216456

IUPAC[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)14(20)21-19-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,19H,10H2
InChIKeyQYKSKMKOZYFODB-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.46
Rot. Bonds4

About [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate

[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate (PubChem CID 57216456) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate
PubChem CID57216456
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)14(20)21-19-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,19H,10H2
InChIKeyQYKSKMKOZYFODB-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate (CID 57216456) is [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate is O=C(ONCc1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate?
The InChIKey is QYKSKMKOZYFODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)14(20)21-19-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,19H,10H2.
What are the key properties of [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate?
[(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate has a molecular weight of 295.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-phenylphenyl)methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57216456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).