1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene

C14H16FNO3 — CID 117416863

IUPAC1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(C2(N=C=O)CC2)cc1C(C)F
InChIInChI=1S/C14H16FNO3/c1-9(15)10-6-11(14(4-5-14)16-8-17)13(19-3)7-12(10)18-2/h6-7,9H,4-5H2,1-3H3
InChIKeyKXGTZNLHUKHLJL-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.06
Rot. Bonds5

About 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene

1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene (PubChem CID 117416863) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
PubChem CID117416863
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(C2(N=C=O)CC2)cc1C(C)F
InChIInChI=1S/C14H16FNO3/c1-9(15)10-6-11(14(4-5-14)16-8-17)13(19-3)7-12(10)18-2/h6-7,9H,4-5H2,1-3H3
InChIKeyKXGTZNLHUKHLJL-UHFFFAOYSA-N
XLogP3.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.06
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'}

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Related Compounds

1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
CID 117385272

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The IUPAC name of 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene (CID 117416863) is 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The canonical SMILES for 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene is COc1cc(OC)c(C2(N=C=O)CC2)cc1C(C)F.
What is the InChIKey of 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
The InChIKey is KXGTZNLHUKHLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9(15)10-6-11(14(4-5-14)16-8-17)13(19-3)7-12(10)18-2/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene?
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene has a molecular weight of 265.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 117416863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).