3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol

C11H10FNO2 — CID 115025010

IUPAC3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol
SMILESO=C=NC1(c2cccc(F)c2)CC(O)C1
InChIInChI=1S/C11H10FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4,10,15H,5-6H2
InChIKeyWMFFMOQCVWRDTD-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.51
Rot. Bonds2

About 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol

3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol (PubChem CID 115025010) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol
PubChem CID115025010
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol
SMILESO=C=NC1(c2cccc(F)c2)CC(O)C1
InChIInChI=1S/C11H10FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4,10,15H,5-6H2
InChIKeyWMFFMOQCVWRDTD-UHFFFAOYSA-N
XLogP1.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
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 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol?
The IUPAC name of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol (CID 115025010) is 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol.
What is the SMILES notation for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol?
The canonical SMILES for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol is O=C=NC1(c2cccc(F)c2)CC(O)C1.
What is the InChIKey of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol?
The InChIKey is WMFFMOQCVWRDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4,10,15H,5-6H2.
What are the key properties of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol?
3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol has a molecular weight of 207.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-ol is sourced from PubChem (CID 115025010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).