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

C17H20FNO2 — CID 117467520

IUPAC1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CCCC1
InChIInChI=1S/C17H20FNO2/c18-14-6-7-16(21-11-13-4-3-5-13)15(10-14)17(19-12-20)8-1-2-9-17/h6-7,10,13H,1-5,8-9,11H2
InChIKeyYGEWQOABPYLSKQ-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.11
Rot. Bonds5

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

1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 117467520) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
PubChem CID117467520
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CCCC1
InChIInChI=1S/C17H20FNO2/c18-14-6-7-16(21-11-13-4-3-5-13)15(10-14)17(19-12-20)8-1-2-9-17/h6-7,10,13H,1-5,8-9,11H2
InChIKeyYGEWQOABPYLSKQ-UHFFFAOYSA-N
XLogP4.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.11
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-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene (CID 117467520) is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(F)ccc2OCC2CCC2)CCCC1.
What is the InChIKey of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is YGEWQOABPYLSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c18-14-6-7-16(21-11-13-4-3-5-13)15(10-14)17(19-12-20)8-1-2-9-17/h6-7,10,13H,1-5,8-9,11H2.
What are the key properties of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 289.35 g/mol, XLogP of 4.11, 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-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117467520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).