1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene

C13H12F3NO3 — CID 117463302

IUPAC1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(OC)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H12F3NO3/c1-19-8-5-9(12(3-4-12)17-7-18)11(20-2)10(6-8)13(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyACGJQJKKKPQOJU-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.05
Rot. Bonds4

About 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene

1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene (PubChem CID 117463302) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
PubChem CID117463302
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(OC)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H12F3NO3/c1-19-8-5-9(12(3-4-12)17-7-18)11(20-2)10(6-8)13(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyACGJQJKKKPQOJU-UHFFFAOYSA-N
XLogP3.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.05
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-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 117409738
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 117459268
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene (CID 117463302) is 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)c(OC)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene?
The InChIKey is ACGJQJKKKPQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-19-8-5-9(12(3-4-12)17-7-18)11(20-2)10(6-8)13(14,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene?
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene has a molecular weight of 287.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 117463302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).