4-(2,6-difluoro-4-isocyanatophenoxy)oxane

C12H11F2NO3 — CID 169354891

IUPAC4-(2,6-difluoro-4-isocyanatophenoxy)oxane
SMILESO=C=Nc1cc(F)c(OC2CCOCC2)c(F)c1
InChIInChI=1S/C12H11F2NO3/c13-10-5-8(15-7-16)6-11(14)12(10)18-9-1-3-17-4-2-9/h5-6,9H,1-4H2
InChIKeyABVMPHZXLIGWIX-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.49
Rot. Bonds3

About 4-(2,6-difluoro-4-isocyanatophenoxy)oxane

4-(2,6-difluoro-4-isocyanatophenoxy)oxane (PubChem CID 169354891) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-isocyanatophenoxy)oxane.

Molecular Properties

Compound Name4-(2,6-difluoro-4-isocyanatophenoxy)oxane
PubChem CID169354891
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name4-(2,6-difluoro-4-isocyanatophenoxy)oxane
SMILESO=C=Nc1cc(F)c(OC2CCOCC2)c(F)c1
InChIInChI=1S/C12H11F2NO3/c13-10-5-8(15-7-16)6-11(14)12(10)18-9-1-3-17-4-2-9/h5-6,9H,1-4H2
InChIKeyABVMPHZXLIGWIX-UHFFFAOYSA-N
XLogP2.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.49
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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Related Compounds

3-(3-fluoro-5-isocyanatophenoxy)oxolane
CID 86101507
4-(3-fluoro-2-isocyanatophenoxy)oxane
CID 169353966
N-[[3,5-difluoro-4-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 79892393
(3S)-3-(4-bromo-2,6-difluorophenoxy)oxolane
CID 121407954
2,4-difluoro-6-(oxan-4-yloxy)aniline
CID 115507352
4-cyclobutyloxy-3,5-difluoroaniline
CID 62115960
N-[3-fluoro-4-(oxan-4-yloxy)phenyl]formamide
CID 168652338
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
CID 63937445
3,5-difluoro-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 81293659
1-fluoro-3-hydroxy-8-(oxan-4-yloxy)-5H-phenanthridin-6-one
CID 164598605
2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide
CID 169367351
3-(2-isocyanatophenoxy)oxolane
CID 71777823

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-isocyanatophenoxy)oxane?
The IUPAC name of 4-(2,6-difluoro-4-isocyanatophenoxy)oxane (CID 169354891) is 4-(2,6-difluoro-4-isocyanatophenoxy)oxane.
What is the SMILES notation for 4-(2,6-difluoro-4-isocyanatophenoxy)oxane?
The canonical SMILES for 4-(2,6-difluoro-4-isocyanatophenoxy)oxane is O=C=Nc1cc(F)c(OC2CCOCC2)c(F)c1.
What is the InChIKey of 4-(2,6-difluoro-4-isocyanatophenoxy)oxane?
The InChIKey is ABVMPHZXLIGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-10-5-8(15-7-16)6-11(14)12(10)18-9-1-3-17-4-2-9/h5-6,9H,1-4H2.
What are the key properties of 4-(2,6-difluoro-4-isocyanatophenoxy)oxane?
4-(2,6-difluoro-4-isocyanatophenoxy)oxane has a molecular weight of 255.22 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-isocyanatophenoxy)oxane is sourced from PubChem (CID 169354891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).