1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene

C14H16FNO2 — CID 117375957

IUPAC1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
SMILESCOc1cccc(C(C)F)c1C1(N=C=O)CCC1
InChIInChI=1S/C14H16FNO2/c1-10(15)11-5-3-6-12(18-2)13(11)14(16-9-17)7-4-8-14/h3,5-6,10H,4,7-8H2,1-2H3
InChIKeyUUDHHFQIXQZNCB-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.44
Rot. Bonds4

About 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene

1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene (PubChem CID 117375957) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
PubChem CID117375957
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
SMILESCOc1cccc(C(C)F)c1C1(N=C=O)CCC1
InChIInChI=1S/C14H16FNO2/c1-10(15)11-5-3-6-12(18-2)13(11)14(16-9-17)7-4-8-14/h3,5-6,10H,4,7-8H2,1-2H3
InChIKeyUUDHHFQIXQZNCB-UHFFFAOYSA-N
XLogP3.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.44
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

2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
2-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
CID 117407496
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117416863
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene?
The IUPAC name of 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene (CID 117375957) is 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene.
What is the SMILES notation for 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene?
The canonical SMILES for 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene is COc1cccc(C(C)F)c1C1(N=C=O)CCC1.
What is the InChIKey of 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene?
The InChIKey is UUDHHFQIXQZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(15)11-5-3-6-12(18-2)13(11)14(16-9-17)7-4-8-14/h3,5-6,10H,4,7-8H2,1-2H3.
What are the key properties of 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene?
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene has a molecular weight of 249.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene is sourced from PubChem (CID 117375957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).