1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

C12H11BrFNO2 — CID 117482922

IUPAC1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11BrFNO2/c1-17-9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyYTYJEZACSASJLU-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.31
Rot. Bonds3

About 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (PubChem CID 117482922) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
PubChem CID117482922
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11BrFNO2/c1-17-9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyYTYJEZACSASJLU-UHFFFAOYSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.31
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-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene with MolForge

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

Launch Full Analysis

Related Compounds

1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The IUPAC name of 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (CID 117482922) is 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The canonical SMILES for 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is COc1ccc(Br)c(C2(N=C=O)CCC2)c1F.
What is the InChIKey of 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The InChIKey is YTYJEZACSASJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-17-9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene has a molecular weight of 300.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is sourced from PubChem (CID 117482922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).