2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene

C11H9BrFNO — CID 117428183

IUPAC2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2Br)CCC1
InChIInChI=1S/C11H9BrFNO/c12-10-6-8(13)2-3-9(10)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeyGQYCPTKNTJZUKD-UHFFFAOYSA-N
MW270.10 g/mol
LogP3.30
Rot. Bonds2

About 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene

2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene (PubChem CID 117428183) has the molecular formula C11H9BrFNO and a molecular weight of 270.10 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene
PubChem CID117428183
Molecular FormulaC11H9BrFNO
Molecular Weight270.10 g/mol
Exact Mass268.99
IUPAC Name2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2Br)CCC1
InChIInChI=1S/C11H9BrFNO/c12-10-6-8(13)2-3-9(10)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeyGQYCPTKNTJZUKD-UHFFFAOYSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 53.30
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

2-(2-Bromo-6-fluorophenyl)propan-2-amine
CID 83403201
2-(2-Bromo-4-fluorophenyl)propan-2-amine
CID 83712564
2-(2-Bromo-3-fluorophenyl)propan-2-amine
CID 18697504
1-(2-Bromo-4-fluorophenyl)cyclopropanamine
CID 57445080
(RS)-4-bromo-1-fluoro-2-(2-iodo-1-isocyanato-1-methyl-ethyl)-benzene
CID 58563022
[1-(2-Bromo-4-fluorophenyl)cyclobutyl]carbamic acid
CID 67000015
1-(2-Bromo-5-fluorophenyl)cyclopropanamine
CID 71743724
1-(4-Bromo-2-fluorophenyl)cyclobutanamine
CID 83412507
1-(2-Bromo-6-fluorophenyl)cyclopropan-1-amine
CID 84736109
(RS)-4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanato-ethyl)-1-fluoro-benzene
CID 86651219
1-(3-Bromo-4-fluorophenyl)cyclobutan-1-amine
CID 117361708
1-(3-Bromo-2-fluorophenyl)cyclobutan-1-amine
CID 117361711

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene (CID 117428183) is 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(F)cc2Br)CCC1.
What is the InChIKey of 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene?
The InChIKey is GQYCPTKNTJZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO/c12-10-6-8(13)2-3-9(10)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2.
What are the key properties of 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene?
2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene has a molecular weight of 270.10 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117428183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).