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

C12H12FNO2 — CID 84787808

IUPAC3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)c(F)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12FNO2/c1-8-3-4-9(16-2)10(11(8)13)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3
InChIKeyRTGPTTZQEGNENZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.47
Rot. Bonds3

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

3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene (PubChem CID 84787808) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
PubChem CID84787808
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)c(F)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12FNO2/c1-8-3-4-9(16-2)10(11(8)13)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3
InChIKeyRTGPTTZQEGNENZ-UHFFFAOYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.47
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-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene?
The IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene (CID 84787808) is 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene.
What is the SMILES notation for 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene?
The canonical SMILES for 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene is COc1ccc(C)c(F)c1C1(N=C=O)CC1.
What is the InChIKey of 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene?
The InChIKey is RTGPTTZQEGNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-3-4-9(16-2)10(11(8)13)12(5-6-12)14-7-15/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene?
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene has a molecular weight of 221.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene is sourced from PubChem (CID 84787808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).