6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

C21H15Cl3F3NO2 — CID 90001807

IUPAC6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
SMILESFC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=CO1
InChIInChI=1S/C21H15Cl3F3NO2/c22-16-4-14(5-17(23)18(16)24)20(21(25,26)27)6-13(8-30-20)11-1-2-15-12(3-11)7-29-19(15)9-28-10-19/h1-5,8,28H,6-7,9-10H2
InChIKeyZHHJRUYMLUCLLA-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.19
Rot. Bonds2

About 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 90001807) has the molecular formula C21H15Cl3F3NO2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

Compound Name6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID90001807
Molecular FormulaC21H15Cl3F3NO2
Molecular Weight476.71 g/mol
Exact Mass475.01
IUPAC Name6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
SMILESFC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=CO1
InChIInChI=1S/C21H15Cl3F3NO2/c22-16-4-14(5-17(23)18(16)24)20(21(25,26)27)6-13(8-30-20)11-1-2-15-12(3-11)7-29-19(15)9-28-10-19/h1-5,8,28H,6-7,9-10H2
InChIKeyZHHJRUYMLUCLLA-UHFFFAOYSA-N
XLogP6.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The IUPAC name of 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (CID 90001807) is 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine].
What is the SMILES notation for 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The canonical SMILES for 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is FC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=CO1.
What is the InChIKey of 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is ZHHJRUYMLUCLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F3NO2/c22-16-4-14(5-17(23)18(16)24)20(21(25,26)27)6-13(8-30-20)11-1-2-15-12(3-11)7-29-19(15)9-28-10-19/h1-5,8,28H,6-7,9-10H2.
What are the key properties of 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?
6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 476.71 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 90001807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).