6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol

C12H11BrFNO2 — CID 117482924

IUPAC6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol
SMILESCc1c(F)cc(Br)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H11BrFNO2/c1-7-9(14)5-8(13)11(17)10(7)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyOPNKTVWXIAAXBF-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.32
Rot. Bonds2

About 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol

6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol (PubChem CID 117482924) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol.

Molecular Properties

Compound Name6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol
PubChem CID117482924
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol
SMILESCc1c(F)cc(Br)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H11BrFNO2/c1-7-9(14)5-8(13)11(17)10(7)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyOPNKTVWXIAAXBF-UHFFFAOYSA-N
XLogP3.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The IUPAC name of 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol (CID 117482924) is 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol.
What is the SMILES notation for 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The canonical SMILES for 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol is Cc1c(F)cc(Br)c(O)c1C1(N=C=O)CCC1.
What is the InChIKey of 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The InChIKey is OPNKTVWXIAAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-7-9(14)5-8(13)11(17)10(7)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3.
What are the key properties of 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol has a molecular weight of 300.13 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol is sourced from PubChem (CID 117482924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).