3-(3-fluoro-5-isocyanatophenoxy)oxolane

C11H10FNO3 — CID 86101507

IUPAC3-(3-fluoro-5-isocyanatophenoxy)oxolane
SMILESO=C=Nc1cc(F)cc(OC2CCOC2)c1
InChIInChI=1S/C11H10FNO3/c12-8-3-9(13-7-14)5-11(4-8)16-10-1-2-15-6-10/h3-5,10H,1-2,6H2
InChIKeyHNOCXMMSXDCFKE-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.96
Rot. Bonds3

About 3-(3-fluoro-5-isocyanatophenoxy)oxolane

3-(3-fluoro-5-isocyanatophenoxy)oxolane (PubChem CID 86101507) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(3-fluoro-5-isocyanatophenoxy)oxolane.

Molecular Properties

Compound Name3-(3-fluoro-5-isocyanatophenoxy)oxolane
PubChem CID86101507
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-(3-fluoro-5-isocyanatophenoxy)oxolane
SMILESO=C=Nc1cc(F)cc(OC2CCOC2)c1
InChIInChI=1S/C11H10FNO3/c12-8-3-9(13-7-14)5-11(4-8)16-10-1-2-15-6-10/h3-5,10H,1-2,6H2
InChIKeyHNOCXMMSXDCFKE-UHFFFAOYSA-N
XLogP1.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.96
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

4-(2,6-difluoro-4-isocyanatophenoxy)oxane
CID 169354891
3-(2-isocyanatophenoxy)oxolane
CID 71777823
2-[3-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]-1H-pyrrole
CID 141369869
2-fluoro-4-(oxolan-3-yloxy)benzaldehyde
CID 142441431
N-[[3-fluoro-5-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134560
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
4-(3-fluoro-2-isocyanatophenoxy)oxane
CID 169353966
4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
CID 107137047
3-methoxy-5-[(3S)-oxolan-3-yl]oxyphenol
CID 170566550
[5-fluoro-2-(oxolan-3-yloxy)phenyl]methanamine
CID 63673157
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-isocyanatophenoxy)oxolane?
The IUPAC name of 3-(3-fluoro-5-isocyanatophenoxy)oxolane (CID 86101507) is 3-(3-fluoro-5-isocyanatophenoxy)oxolane.
What is the SMILES notation for 3-(3-fluoro-5-isocyanatophenoxy)oxolane?
The canonical SMILES for 3-(3-fluoro-5-isocyanatophenoxy)oxolane is O=C=Nc1cc(F)cc(OC2CCOC2)c1.
What is the InChIKey of 3-(3-fluoro-5-isocyanatophenoxy)oxolane?
The InChIKey is HNOCXMMSXDCFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-3-9(13-7-14)5-11(4-8)16-10-1-2-15-6-10/h3-5,10H,1-2,6H2.
What are the key properties of 3-(3-fluoro-5-isocyanatophenoxy)oxolane?
3-(3-fluoro-5-isocyanatophenoxy)oxolane has a molecular weight of 223.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-isocyanatophenoxy)oxolane is sourced from PubChem (CID 86101507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).