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

C14H14FNO2 — CID 117370107

IUPAC1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CC1
InChIInChI=1S/C14H14FNO2/c15-10-4-5-13(18-11-2-1-3-11)12(8-10)14(6-7-14)16-9-17/h4-5,8,11H,1-3,6-7H2
InChIKeyVDECCJHLKIOIPK-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.08
Rot. Bonds4

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

1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 117370107) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
PubChem CID117370107
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OC2CCC2)CC1
InChIInChI=1S/C14H14FNO2/c15-10-4-5-13(18-11-2-1-3-11)12(8-10)14(6-7-14)16-9-17/h4-5,8,11H,1-3,6-7H2
InChIKeyVDECCJHLKIOIPK-UHFFFAOYSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.08
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-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene (CID 117370107) is 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(F)ccc2OC2CCC2)CC1.
What is the InChIKey of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is VDECCJHLKIOIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-10-4-5-13(18-11-2-1-3-11)12(8-10)14(6-7-14)16-9-17/h4-5,8,11H,1-3,6-7H2.
What are the key properties of 1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
1-cyclobutyloxy-4-fluoro-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 247.27 g/mol, XLogP of 3.08, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117370107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).