1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene

C14H14F3NO3 — CID 117485360

IUPAC1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(C2(N=C=O)CCC2)cc1OC
InChIInChI=1S/C14H14F3NO3/c1-20-11-6-9(13(18-8-19)4-3-5-13)10(14(15,16)17)7-12(11)21-2/h6-7H,3-5H2,1-2H3
InChIKeySLRFHDDEYADVDA-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.44
Rot. Bonds4

About 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene

1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene (PubChem CID 117485360) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
PubChem CID117485360
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(C2(N=C=O)CCC2)cc1OC
InChIInChI=1S/C14H14F3NO3/c1-20-11-6-9(13(18-8-19)4-3-5-13)10(14(15,16)17)7-12(11)21-2/h6-7H,3-5H2,1-2H3
InChIKeySLRFHDDEYADVDA-UHFFFAOYSA-N
XLogP3.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.44
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-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene (CID 117485360) is 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)c(C2(N=C=O)CCC2)cc1OC.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene?
The InChIKey is SLRFHDDEYADVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-20-11-6-9(13(18-8-19)4-3-5-13)10(14(15,16)17)7-12(11)21-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene?
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene has a molecular weight of 301.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 117485360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).