1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene

C14H16FNO3 — CID 117416864

IUPAC1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
SMILESCOc1c(C)c(F)c(C)c(C2(N=C=O)CC2)c1OC
InChIInChI=1S/C14H16FNO3/c1-8-10(14(5-6-14)16-7-17)13(19-4)12(18-3)9(2)11(8)15/h5-6H2,1-4H3
InChIKeyKXSQFFCRXSIOIZ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.78
Rot. Bonds4

About 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene

1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene (PubChem CID 117416864) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
PubChem CID117416864
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
SMILESCOc1c(C)c(F)c(C)c(C2(N=C=O)CC2)c1OC
InChIInChI=1S/C14H16FNO3/c1-8-10(14(5-6-14)16-7-17)13(19-4)12(18-3)9(2)11(8)15/h5-6H2,1-4H3
InChIKeyKXSQFFCRXSIOIZ-UHFFFAOYSA-N
XLogP2.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
CID 117112671
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene (CID 117416864) is 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene is COc1c(C)c(F)c(C)c(C2(N=C=O)CC2)c1OC.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene?
The InChIKey is KXSQFFCRXSIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-8-10(14(5-6-14)16-7-17)13(19-4)12(18-3)9(2)11(8)15/h5-6H2,1-4H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene?
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene has a molecular weight of 265.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene is sourced from PubChem (CID 117416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).