5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran

C14H10F3NO2 — CID 117451170

IUPAC5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran
SMILESO=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCC1
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)12-7-9-6-10(2-3-11(9)20-12)13(18-8-19)4-1-5-13/h2-3,6-7H,1,4-5H2
InChIKeyYHJCUDYKPDFCJD-UHFFFAOYSA-N
MW281.23 g/mol
LogP4.17
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran

5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran (PubChem CID 117451170) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran
PubChem CID117451170
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran
SMILESO=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCC1
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)12-7-9-6-10(2-3-11(9)20-12)13(18-8-19)4-1-5-13/h2-3,6-7H,1,4-5H2
InChIKeyYHJCUDYKPDFCJD-UHFFFAOYSA-N
XLogP4.17
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 54.17
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

5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
CID 117475815
5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
CID 117419194
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123
6-(1-isocyanatocyclobutyl)isoquinoline
CID 117322023
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran (CID 117451170) is 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran is O=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCC1.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran?
The InChIKey is YHJCUDYKPDFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-14(16,17)12-7-9-6-10(2-3-11(9)20-12)13(18-8-19)4-1-5-13/h2-3,6-7H,1,4-5H2.
What are the key properties of 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran?
5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran has a molecular weight of 281.23 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 117451170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).