1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene

C13H13BrFNO2 — CID 117499149

IUPAC1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C13H13BrFNO2/c1-18-7-10-11(14)5-9(6-12(10)15)13(16-8-17)3-2-4-13/h5-6H,2-4,7H2,1H3
InChIKeyRQLAPUNLOMQMSV-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.45
Rot. Bonds4

About 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene

1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene (PubChem CID 117499149) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
PubChem CID117499149
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C13H13BrFNO2/c1-18-7-10-11(14)5-9(6-12(10)15)13(16-8-17)3-2-4-13/h5-6H,2-4,7H2,1H3
InChIKeyRQLAPUNLOMQMSV-UHFFFAOYSA-N
XLogP3.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene (CID 117499149) is 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene is COCc1c(F)cc(C2(N=C=O)CCC2)cc1Br.
What is the InChIKey of 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The InChIKey is RQLAPUNLOMQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-18-7-10-11(14)5-9(6-12(10)15)13(16-8-17)3-2-4-13/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene has a molecular weight of 314.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117499149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).