(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate

C11H8F3NO3 — CID 15578243

IUPAC(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate
SMILESO=C=NCC(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(17)18-9(6-15-7-16)8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyVGLRBISRPWAKBQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.17
Rot. Bonds4

About (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate

(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate (PubChem CID 15578243) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate
PubChem CID15578243
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate
SMILESO=C=NCC(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(17)18-9(6-15-7-16)8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKeyVGLRBISRPWAKBQ-UHFFFAOYSA-N
XLogP2.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.17
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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Related Compounds

Benzyl 2-isocyanoacetate
CID 561774
1-Phenylethyl trifluoroacetate
CID 12886238
(2-Fluoro-1-phenylethyl) 2,2,2-trifluoroacetate
CID 21732824
2-Amino-1-phenylethanol, N,O-bis(pentafluoropropionyl)-
CID 53755055
Phenethylamine, beta-acetoxy-N,N-dimethyl-
CID 3050593
[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate
CID 12886240
(2,2,2-Trifluoro-1-isocyanato-1-phenylethyl) acetate
CID 13023974
O-acetylphenylpropanolamine
CID 12480140
(4R,5S)-4-Fluoromethyl-4,5-dihydro-2-methyl-5-phenyl-1,3-oxazole
CID 25020817
2-Methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12387932
2-Hydroxy-2-phenylethylamine di(trifluoroacetyl)-
CID 609083
Ephedrine,N,O-bis(heptafluorobutyryl) deriv.
CID 620288

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate (CID 15578243) is (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate is O=C=NCC(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate?
The InChIKey is VGLRBISRPWAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)10(17)18-9(6-15-7-16)8-4-2-1-3-5-8/h1-5,9H,6H2.
What are the key properties of (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate?
(2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate has a molecular weight of 259.18 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 15578243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).