1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene

C15H16FNO2 — CID 117407182

IUPAC1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CCC1
InChIInChI=1S/C15H16FNO2/c16-11-5-6-14(19-12-3-1-4-12)13(9-11)15(17-10-18)7-2-8-15/h5-6,9,12H,1-4,7-8H2
InChIKeyULWBZWAUUVZYRI-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.47
Rot. Bonds4

About 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene

1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 117407182) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
PubChem CID117407182
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CCC1
InChIInChI=1S/C15H16FNO2/c16-11-5-6-14(19-12-3-1-4-12)13(9-11)15(17-10-18)7-2-8-15/h5-6,9,12H,1-4,7-8H2
InChIKeyULWBZWAUUVZYRI-UHFFFAOYSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.47
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-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene (CID 117407182) is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cc(F)ccc2OC2CCC2)CCC1.
What is the InChIKey of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is ULWBZWAUUVZYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-11-5-6-14(19-12-3-1-4-12)13(9-11)15(17-10-18)7-2-8-15/h5-6,9,12H,1-4,7-8H2.
What are the key properties of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene has a molecular weight of 261.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117407182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).