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

C15H12F3NO2 — CID 117475815

IUPAC5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
SMILESO=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCCC1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13-8-10-7-11(3-4-12(10)21-13)14(19-9-20)5-1-2-6-14/h3-4,7-8H,1-2,5-6H2
InChIKeyDTSGVQPEEHBGJW-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.56
Rot. Bonds2

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

5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran (PubChem CID 117475815) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
PubChem CID117475815
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
SMILESO=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCCC1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13-8-10-7-11(3-4-12(10)21-13)14(19-9-20)5-1-2-6-14/h3-4,7-8H,1-2,5-6H2
InChIKeyDTSGVQPEEHBGJW-UHFFFAOYSA-N
XLogP4.56
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.56
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-isocyanatocyclobutyl)-2-(trifluoromethyl)-1-benzofuran
CID 117451170
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
CID 117419194
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
CID 117289145
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran (CID 117475815) is 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran is O=C=NC1(c2ccc3oc(C(F)(F)F)cc3c2)CCCC1.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran?
The InChIKey is DTSGVQPEEHBGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)13-8-10-7-11(3-4-12(10)21-13)14(19-9-20)5-1-2-6-14/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran?
5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran has a molecular weight of 295.26 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 117475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).