1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene

C12H11BrFNO2 — CID 117482921

IUPAC1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C12H11BrFNO2/c1-17-11-6-10(14)8(5-9(11)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyIFIOEMZYFMOBFB-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.31
Rot. Bonds3

About 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene

1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene (PubChem CID 117482921) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
PubChem CID117482921
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C12H11BrFNO2/c1-17-11-6-10(14)8(5-9(11)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3
InChIKeyIFIOEMZYFMOBFB-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'}

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Related Compounds

1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-fluoro-2-(1-isocyanatocyclopentyl)-5-methoxy-4-propan-2-yloxybenzene
CID 117473323
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The IUPAC name of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene (CID 117482921) is 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene.
What is the SMILES notation for 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The canonical SMILES for 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene is COc1cc(F)c(C2(N=C=O)CCC2)cc1Br.
What is the InChIKey of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene?
The InChIKey is IFIOEMZYFMOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-17-11-6-10(14)8(5-9(11)13)12(15-7-16)3-2-4-12/h5-6H,2-4H2,1H3.
What are the key properties of 1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene?
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-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-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene is sourced from PubChem (CID 117482921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).