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

C15H16FNO2 — CID 117407199

IUPAC1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CC1
InChIInChI=1S/C15H16FNO2/c16-12-4-5-14(19-9-11-2-1-3-11)13(8-12)15(6-7-15)17-10-18/h4-5,8,11H,1-3,6-7,9H2
InChIKeyYNWFDCMHERJKTO-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.33
Rot. Bonds5

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

1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 117407199) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
PubChem CID117407199
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)ccc2OCC2CCC2)CC1
InChIInChI=1S/C15H16FNO2/c16-12-4-5-14(19-9-11-2-1-3-11)13(8-12)15(6-7-15)17-10-18/h4-5,8,11H,1-3,6-7,9H2
InChIKeyYNWFDCMHERJKTO-UHFFFAOYSA-N
XLogP3.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.33
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'}

Analyze 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene (CID 117407199) is 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(F)ccc2OCC2CCC2)CC1.
What is the InChIKey of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is YNWFDCMHERJKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-12-4-5-14(19-9-11-2-1-3-11)13(8-12)15(6-7-15)17-10-18/h4-5,8,11H,1-3,6-7,9H2.
What are the key properties of 1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene?
1-(cyclobutylmethoxy)-4-fluoro-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 261.30 g/mol, XLogP of 3.33, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).