2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene

C10H7F4NO2 — CID 160560707

IUPAC2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
SMILESO=C=NCc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H7F4NO2/c11-8-3-7(4-15-6-16)1-2-9(8)17-5-10(12,13)14/h1-3H,4-5H2
InChIKeyQZGPQWHMZWYRCX-UHFFFAOYSA-N
MW249.16 g/mol
LogP2.60
Rot. Bonds4

About 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene

2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene (PubChem CID 160560707) has the molecular formula C10H7F4NO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
PubChem CID160560707
Molecular FormulaC10H7F4NO2
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Name2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
SMILESO=C=NCc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H7F4NO2/c11-8-3-7(4-15-6-16)1-2-9(8)17-5-10(12,13)14/h1-3H,4-5H2
InChIKeyQZGPQWHMZWYRCX-UHFFFAOYSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene (CID 160560707) is 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene is O=C=NCc1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is QZGPQWHMZWYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO2/c11-8-3-7(4-15-6-16)1-2-9(8)17-5-10(12,13)14/h1-3H,4-5H2.
What are the key properties of 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene?
2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 249.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 160560707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).