4-(3-fluoro-2-isocyanatophenoxy)oxane

C12H12FNO3 — CID 169353966

IUPAC4-(3-fluoro-2-isocyanatophenoxy)oxane
SMILESO=C=Nc1c(F)cccc1OC1CCOCC1
InChIInChI=1S/C12H12FNO3/c13-10-2-1-3-11(12(10)14-8-15)17-9-4-6-16-7-5-9/h1-3,9H,4-7H2
InChIKeyJZTJQIPDKDKYNS-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.35
Rot. Bonds3

About 4-(3-fluoro-2-isocyanatophenoxy)oxane

4-(3-fluoro-2-isocyanatophenoxy)oxane (PubChem CID 169353966) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 4-(3-fluoro-2-isocyanatophenoxy)oxane.

Molecular Properties

Compound Name4-(3-fluoro-2-isocyanatophenoxy)oxane
PubChem CID169353966
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name4-(3-fluoro-2-isocyanatophenoxy)oxane
SMILESO=C=Nc1c(F)cccc1OC1CCOCC1
InChIInChI=1S/C12H12FNO3/c13-10-2-1-3-11(12(10)14-8-15)17-9-4-6-16-7-5-9/h1-3,9H,4-7H2
InChIKeyJZTJQIPDKDKYNS-UHFFFAOYSA-N
XLogP2.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.35
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'}

Analyze 4-(3-fluoro-2-isocyanatophenoxy)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-(oxan-4-yloxy)benzoic acid
CID 79511239
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581
[2-fluoro-6-(oxan-4-yloxy)phenyl]methanamine
CID 63937815
4-(2,6-difluoro-4-isocyanatophenoxy)oxane
CID 169354891
3-(2-isocyanatophenoxy)oxolane
CID 71777823
2-[3-fluoro-4-(oxan-4-yloxy)phenyl]propan-2-amine
CID 117386204
2,4-difluoro-6-(oxan-4-yloxy)aniline
CID 115507352
3-(3-fluoro-5-isocyanatophenoxy)oxolane
CID 86101507
(1R)-1-[2-fluoro-6-(oxolan-3-yloxy)phenyl]ethanamine
CID 63559068
2-amino-6-(oxan-4-yloxy)benzoic acid
CID 107341552
3-fluoro-4-(oxan-4-yloxy)benzenesulfonyl chloride
CID 63935612
[2-(oxan-4-yloxy)phenyl]methanol
CID 22932192

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-isocyanatophenoxy)oxane?
The IUPAC name of 4-(3-fluoro-2-isocyanatophenoxy)oxane (CID 169353966) is 4-(3-fluoro-2-isocyanatophenoxy)oxane.
What is the SMILES notation for 4-(3-fluoro-2-isocyanatophenoxy)oxane?
The canonical SMILES for 4-(3-fluoro-2-isocyanatophenoxy)oxane is O=C=Nc1c(F)cccc1OC1CCOCC1.
What is the InChIKey of 4-(3-fluoro-2-isocyanatophenoxy)oxane?
The InChIKey is JZTJQIPDKDKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-2-1-3-11(12(10)14-8-15)17-9-4-6-16-7-5-9/h1-3,9H,4-7H2.
What are the key properties of 4-(3-fluoro-2-isocyanatophenoxy)oxane?
4-(3-fluoro-2-isocyanatophenoxy)oxane has a molecular weight of 237.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-isocyanatophenoxy)oxane is sourced from PubChem (CID 169353966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).