(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate

C11H8F3NO3 — CID 13023974

IUPAC(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate
SMILESCC(=O)OC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c1-8(17)18-10(15-7-16,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeySGULOYFVFTVJRY-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.30
Rot. Bonds3

About (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate

(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate (PubChem CID 13023974) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate
PubChem CID13023974
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate
SMILESCC(=O)OC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c1-8(17)18-10(15-7-16,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeySGULOYFVFTVJRY-UHFFFAOYSA-N
XLogP2.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate?
The IUPAC name of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate (CID 13023974) is (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate.
What is the SMILES notation for (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate?
The canonical SMILES for (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate is CC(=O)OC(N=C=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate?
The InChIKey is SGULOYFVFTVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-8(17)18-10(15-7-16,11(12,13)14)9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate?
(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate has a molecular weight of 259.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) acetate is sourced from PubChem (CID 13023974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).