1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene

C11H8F3NO — CID 115035938

IUPAC1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
SMILESO=C=NC1(c2cccc(F)c2)CC(F)(F)C1
InChIInChI=1S/C11H8F3NO/c12-9-3-1-2-8(4-9)10(15-7-16)5-11(13,14)6-10/h1-4H,5-6H2
InChIKeyLWZKIIQSUXAYIU-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.79
Rot. Bonds2

About 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene

1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene (PubChem CID 115035938) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
PubChem CID115035938
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
SMILESO=C=NC1(c2cccc(F)c2)CC(F)(F)C1
InChIInChI=1S/C11H8F3NO/c12-9-3-1-2-8(4-9)10(15-7-16)5-11(13,14)6-10/h1-4H,5-6H2
InChIKeyLWZKIIQSUXAYIU-UHFFFAOYSA-N
XLogP2.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
CID 115023830
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
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
ethane;1-(3-fluorophenyl)cyclopropane-1-carbaldehyde
CID 177135827
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene?
The IUPAC name of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene (CID 115035938) is 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene.
What is the SMILES notation for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene?
The canonical SMILES for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene is O=C=NC1(c2cccc(F)c2)CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene?
The InChIKey is LWZKIIQSUXAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-9-3-1-2-8(4-9)10(15-7-16)5-11(13,14)6-10/h1-4H,5-6H2.
What are the key properties of 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene?
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene has a molecular weight of 227.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene is sourced from PubChem (CID 115035938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).