3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one

C11H8FNO2 — CID 115023830

IUPAC3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
SMILESO=C=NC1(c2cccc(F)c2)CC(=O)C1
InChIInChI=1S/C11H8FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4H,5-6H2
InChIKeyPTHPXTTVGVWGDZ-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.72
Rot. Bonds2

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

3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one (PubChem CID 115023830) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
PubChem CID115023830
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
SMILESO=C=NC1(c2cccc(F)c2)CC(=O)C1
InChIInChI=1S/C11H8FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4H,5-6H2
InChIKeyPTHPXTTVGVWGDZ-UHFFFAOYSA-N
XLogP1.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.72
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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Related Compounds

1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
CID 115035938
3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
1-(3-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 64904818
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033053
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
CID 115029902
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one (CID 115023830) is 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one is O=C=NC1(c2cccc(F)c2)CC(=O)C1.
What is the InChIKey of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one?
The InChIKey is PTHPXTTVGVWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c12-9-3-1-2-8(4-9)11(13-7-14)5-10(15)6-11/h1-4H,5-6H2.
What are the key properties of 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one?
3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one has a molecular weight of 205.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one is sourced from PubChem (CID 115023830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).