1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene

C14H5F6NO2 — CID 169355662

IUPAC1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C14H5F6NO2/c15-9-2-1-8(21-6-22)5-12(9)23-13-10(16)3-7(4-11(13)17)14(18,19)20/h1-5H
InChIKeyONVUVQSTJICXHI-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.88
Rot. Bonds3

About 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene

1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene (PubChem CID 169355662) has the molecular formula C14H5F6NO2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
PubChem CID169355662
Molecular FormulaC14H5F6NO2
Molecular Weight333.19 g/mol
Exact Mass333.02
IUPAC Name1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C14H5F6NO2/c15-9-2-1-8(21-6-22)5-12(9)23-13-10(16)3-7(4-11(13)17)14(18,19)20/h1-5H
InChIKeyONVUVQSTJICXHI-UHFFFAOYSA-N
XLogP4.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.88
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 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene (CID 169355662) is 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene is O=C=Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene?
The InChIKey is ONVUVQSTJICXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F6NO2/c15-9-2-1-8(21-6-22)5-12(9)23-13-10(16)3-7(4-11(13)17)14(18,19)20/h1-5H.
What are the key properties of 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene?
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene has a molecular weight of 333.19 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 169355662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).