ethyl 2-isocyanato-3-(trifluoromethyl)benzoate

C11H8F3NO3 — CID 150058107

IUPACethyl 2-isocyanato-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1N=C=O
InChIInChI=1S/C11H8F3NO3/c1-2-18-10(17)7-4-3-5-8(11(12,13)14)9(7)15-6-16/h3-5H,2H2,1H3
InChIKeyDMSPDYLSIMKUBO-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.85
Rot. Bonds3

About ethyl 2-isocyanato-3-(trifluoromethyl)benzoate

ethyl 2-isocyanato-3-(trifluoromethyl)benzoate (PubChem CID 150058107) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 2-isocyanato-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-isocyanato-3-(trifluoromethyl)benzoate
PubChem CID150058107
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Nameethyl 2-isocyanato-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(C(F)(F)F)c1N=C=O
InChIInChI=1S/C11H8F3NO3/c1-2-18-10(17)7-4-3-5-8(11(12,13)14)9(7)15-6-16/h3-5H,2H2,1H3
InChIKeyDMSPDYLSIMKUBO-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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 ethyl 2-isocyanato-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-isocyanato-3-(trifluoromethyl)benzoate (CID 150058107) is ethyl 2-isocyanato-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-isocyanato-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-isocyanato-3-(trifluoromethyl)benzoate is CCOC(=O)c1cccc(C(F)(F)F)c1N=C=O.
What is the InChIKey of ethyl 2-isocyanato-3-(trifluoromethyl)benzoate?
The InChIKey is DMSPDYLSIMKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-2-18-10(17)7-4-3-5-8(11(12,13)14)9(7)15-6-16/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-isocyanato-3-(trifluoromethyl)benzoate?
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate has a molecular weight of 259.18 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 150058107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).