1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene

C9H4F3NO2 — CID 86228785

IUPAC1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene
SMILESO=C=Nc1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C9H4F3NO2/c10-8(11)9(12)15-7-3-1-6(2-4-7)13-5-14/h1-4H
InChIKeyMXHHPVOSBDKUKB-UHFFFAOYSA-N
MW215.13 g/mol
LogP3.07
Rot. Bonds3

About 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene

1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 86228785) has the molecular formula C9H4F3NO2 and a molecular weight of 215.13 g/mol. Its IUPAC name is 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene
PubChem CID86228785
Molecular FormulaC9H4F3NO2
Molecular Weight215.13 g/mol
Exact Mass215.02
IUPAC Name1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene
SMILESO=C=Nc1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C9H4F3NO2/c10-8(11)9(12)15-7-3-1-6(2-4-7)13-5-14/h1-4H
InChIKeyMXHHPVOSBDKUKB-UHFFFAOYSA-N
XLogP3.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene (CID 86228785) is 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene is O=C=Nc1ccc(OC(F)=C(F)F)cc1.
What is the InChIKey of 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is MXHHPVOSBDKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-8(11)9(12)15-7-3-1-6(2-4-7)13-5-14/h1-4H.
What are the key properties of 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene?
1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 215.13 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 86228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).