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

C16H18FNO2 — CID 117440344

IUPAC1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CCCC1
InChIInChI=1S/C16H18FNO2/c17-12-6-7-15(20-13-4-3-5-13)14(10-12)16(18-11-19)8-1-2-9-16/h6-7,10,13H,1-5,8-9H2
InChIKeyKYXBWVBJDGXJSU-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.86
Rot. Bonds4

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

1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 117440344) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
PubChem CID117440344
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CCCC1
InChIInChI=1S/C16H18FNO2/c17-12-6-7-15(20-13-4-3-5-13)14(10-12)16(18-11-19)8-1-2-9-16/h6-7,10,13H,1-5,8-9H2
InChIKeyKYXBWVBJDGXJSU-UHFFFAOYSA-N
XLogP3.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.86
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-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene (CID 117440344) is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(F)ccc2OC2CCC2)CCCC1.
What is the InChIKey of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is KYXBWVBJDGXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-12-6-7-15(20-13-4-3-5-13)14(10-12)16(18-11-19)8-1-2-9-16/h6-7,10,13H,1-5,8-9H2.
What are the key properties of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene?
1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 275.32 g/mol, XLogP of 3.86, 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-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117440344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).