1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

C14H16FNO2 — CID 117375925

IUPAC1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(F)c(C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-10-11(15)5-6-12(18-2)13(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyIQSRXXWBDLUAKK-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.25
Rot. Bonds3

About 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (PubChem CID 117375925) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
PubChem CID117375925
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(F)c(C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-10-11(15)5-6-12(18-2)13(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyIQSRXXWBDLUAKK-UHFFFAOYSA-N
XLogP3.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.25
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

1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (CID 117375925) is 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is COc1ccc(F)c(C)c1C1(N=C=O)CCCC1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The InChIKey is IQSRXXWBDLUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10-11(15)5-6-12(18-2)13(10)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene has a molecular weight of 249.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 117375925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).