1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

C12H11F2NO2 — CID 117350102

IUPAC1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(F)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11F2NO2/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
InChIKeyRYUJNKWPSKFDNF-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.69
Rot. Bonds3

About 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (PubChem CID 117350102) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
PubChem CID117350102
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1ccc(F)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11F2NO2/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
InChIKeyRYUJNKWPSKFDNF-UHFFFAOYSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.69
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-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
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
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (CID 117350102) is 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.
What is the SMILES notation for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The canonical SMILES for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is COc1ccc(F)c(C2(N=C=O)CCC2)c1F.
What is the InChIKey of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The InChIKey is RYUJNKWPSKFDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/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 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene has a molecular weight of 239.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is sourced from PubChem (CID 117350102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).