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

C16H10F3NO3 — CID 13099449

IUPAC(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate
SMILESO=C=NC(OC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)15(20-11-21,13-9-5-2-6-10-13)23-14(22)12-7-3-1-4-8-12/h1-10H
InChIKeyNYTGTYMLBNZRIR-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.59
Rot. Bonds4

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

(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate (PubChem CID 13099449) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate
PubChem CID13099449
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate
SMILESO=C=NC(OC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)15(20-11-21,13-9-5-2-6-10-13)23-14(22)12-7-3-1-4-8-12/h1-10H
InChIKeyNYTGTYMLBNZRIR-UHFFFAOYSA-N
XLogP3.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.59
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

N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzamide
CID 2817603
(2,2,2-Trifluoro-1-isocyanato-1-phenylethyl) acetate
CID 13023974
2,2,2-Trifluoro-1-isocyanato-1-phenylethyl 4-bromobenzoate
CID 13779204
(2S)-2-(fluoromethyl)-2,4-diphenyl-1,3-oxazol-5-one
CID 139187282
(4-Carbamoylphenyl)methyl 3-(2-fluorophenyl)propanoate
CID 27205301
(4-Carbamoylphenyl)methyl 2,6-difluorobenzoate
CID 27313401
4,5-Diphenyl-2-(trifluoromethyl)-1,3-oxazin-6-one
CID 20074178
Tert-butyl 2-fluoro-4-(1-isocyanatopropyl)benzoate
CID 88994518
trifluoromethyl N-(2,4-difluorobenzoyl)-2-ethylbenzenecarboximidate
CID 140351644
[4-[3-(Trifluoromethyl)diazirin-3-yl]benzoyl] 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 169246526
Benzoyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 170305486
(1-Isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate
CID 13023975

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate?
The IUPAC name of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate (CID 13099449) is (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate.
What is the SMILES notation for (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate?
The canonical SMILES for (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate is O=C=NC(OC(=O)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate?
The InChIKey is NYTGTYMLBNZRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)15(20-11-21,13-9-5-2-6-10-13)23-14(22)12-7-3-1-4-8-12/h1-10H.
What are the key properties of (2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate?
(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) benzoate has a molecular weight of 321.25 g/mol, XLogP of 3.59, 4 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) benzoate is sourced from PubChem (CID 13099449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).