2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole

C9H4F3NO3 — CID 14296768

IUPAC2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=C=NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C9H4F3NO3/c10-8(11,12)9(13-5-14)15-6-3-1-2-4-7(6)16-9/h1-4H
InChIKeyLIOWGEHTAZGWAH-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.01
Rot. Bonds1

About 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole

2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole (PubChem CID 14296768) has the molecular formula C9H4F3NO3 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
PubChem CID14296768
Molecular FormulaC9H4F3NO3
Molecular Weight231.13 g/mol
Exact Mass231.01
IUPAC Name2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=C=NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C9H4F3NO3/c10-8(11,12)9(13-5-14)15-6-3-1-2-4-7(6)16-9/h1-4H
InChIKeyLIOWGEHTAZGWAH-UHFFFAOYSA-N
XLogP2.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.01
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-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The IUPAC name of 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole (CID 14296768) is 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole.
What is the SMILES notation for 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The canonical SMILES for 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole is O=C=NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The InChIKey is LIOWGEHTAZGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO3/c10-8(11,12)9(13-5-14)15-6-3-1-2-4-7(6)16-9/h1-4H.
What are the key properties of 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole has a molecular weight of 231.13 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole is sourced from PubChem (CID 14296768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).