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

C16H18FNO2 — CID 117440346

IUPAC1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CCC1
InChIInChI=1S/C16H18FNO2/c17-13-5-6-15(20-10-12-3-1-4-12)14(9-13)16(18-11-19)7-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyQGQZWDYTEVSRBD-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.72
Rot. Bonds5

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

1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 117440346) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
PubChem CID117440346
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CCC1
InChIInChI=1S/C16H18FNO2/c17-13-5-6-15(20-10-12-3-1-4-12)14(9-13)16(18-11-19)7-2-8-16/h5-6,9,12H,1-4,7-8,10H2
InChIKeyQGQZWDYTEVSRBD-UHFFFAOYSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.72
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-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene (CID 117440346) is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cc(F)ccc2OCC2CCC2)CCC1.
What is the InChIKey of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is QGQZWDYTEVSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-13-5-6-15(20-10-12-3-1-4-12)14(9-13)16(18-11-19)7-2-8-16/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene?
1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene has a molecular weight of 275.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).