1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene

C13H14FNO2 — CID 117342002

IUPAC1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCC2)cc1C
InChIInChI=1S/C13H14FNO2/c1-9-6-10(11(14)7-12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyOZADKZCFBDUOKO-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.86
Rot. Bonds3

About 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene

1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene (PubChem CID 117342002) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
PubChem CID117342002
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCC2)cc1C
InChIInChI=1S/C13H14FNO2/c1-9-6-10(11(14)7-12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyOZADKZCFBDUOKO-UHFFFAOYSA-N
XLogP2.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.86
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-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-fluoro-2-(1-isocyanatocyclopentyl)-5-methoxy-4-propan-2-yloxybenzene
CID 117473323
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene?
The IUPAC name of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene (CID 117342002) is 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene.
What is the SMILES notation for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene?
The canonical SMILES for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene is COc1cc(F)c(C2(N=C=O)CCC2)cc1C.
What is the InChIKey of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene?
The InChIKey is OZADKZCFBDUOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-6-10(11(14)7-12(9)17-2)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene?
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene has a molecular weight of 235.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene is sourced from PubChem (CID 117342002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).