[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate

C11H10F3NO3 — CID 172811542

IUPAC[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
SMILESCC(=O)O[C@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c1-7(16)18-9(8-5-3-2-4-6-8)15-10(17)11(12,13)14/h2-6,9H,1H3,(H,15,17)/t9-/m0/s1
InChIKeySFZHEWVAHFTLLD-VIFPVBQESA-N
MW261.20 g/mol
LogP1.93
Rot. Bonds3

About [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate

[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate (PubChem CID 172811542) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate.

Molecular Properties

Compound Name[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
PubChem CID172811542
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
SMILESCC(=O)O[C@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c1-7(16)18-9(8-5-3-2-4-6-8)15-10(17)11(12,13)14/h2-6,9H,1H3,(H,15,17)/t9-/m0/s1
InChIKeySFZHEWVAHFTLLD-VIFPVBQESA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.93
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 [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate?
The IUPAC name of [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate (CID 172811542) is [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate.
What is the SMILES notation for [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate?
The canonical SMILES for [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate is CC(=O)O[C@H](NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate?
The InChIKey is SFZHEWVAHFTLLD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-7(16)18-9(8-5-3-2-4-6-8)15-10(17)11(12,13)14/h2-6,9H,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate?
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate has a molecular weight of 261.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate is sourced from PubChem (CID 172811542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).