3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine

C28H17F6NO3 — CID 175150423

IUPAC3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
SMILESNc1ccc2c(c1)O2.O=C1OC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H12F6O2.C6H5NO/c23-21(24,25)15-9-5-13(6-10-15)20(14-7-11-16(12-8-14)22(26,27)28)18-4-2-1-3-17(18)19(29)30-20;7-4-1-2-5-6(3-4)8-5/h1-12H;1-3H,7H2
InChIKeyKSFXIVHVEHRQAB-UHFFFAOYSA-N
MW529.44 g/mol
LogP7.56
Rot. Bonds2

About 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine

3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine (PubChem CID 175150423) has the molecular formula C28H17F6NO3 and a molecular weight of 529.44 g/mol. Its IUPAC name is 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine.

Molecular Properties

Compound Name3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
PubChem CID175150423
Molecular FormulaC28H17F6NO3
Molecular Weight529.44 g/mol
Exact Mass529.11
IUPAC Name3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
SMILESNc1ccc2c(c1)O2.O=C1OC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H12F6O2.C6H5NO/c23-21(24,25)15-9-5-13(6-10-15)20(14-7-11-16(12-8-14)22(26,27)28)18-4-2-1-3-17(18)19(29)30-20;7-4-1-2-5-6(3-4)8-5/h1-12H;1-3H,7H2
InChIKeyKSFXIVHVEHRQAB-UHFFFAOYSA-N
XLogP7.56
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 135302676
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;dibenzo-p-dioxin-1,7-diol
CID 160841492
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-3-oxo-2-benzofuran-1-yl]-2-benzofuran-1,3-dione
CID 3089393
dibenzo-p-dioxin-2-amine
CID 1070744
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
2,2,2-trifluoro-N-[4-[3-oxo-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-benzofuran-1-yl]phenyl]acetamide
CID 2849030
[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 143870784
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
acetic acid;3',6'-diaminospiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) acetate;2,2,2-trifluoro-N-[3-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetamide
CID 158392829

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine?
The IUPAC name of 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine (CID 175150423) is 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine.
What is the SMILES notation for 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine?
The canonical SMILES for 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine is Nc1ccc2c(c1)O2.O=C1OC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine?
The InChIKey is KSFXIVHVEHRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6O2.C6H5NO/c23-21(24,25)15-9-5-13(6-10-15)20(14-7-11-16(12-8-14)22(26,27)28)18-4-2-1-3-17(18)19(29)30-20;7-4-1-2-5-6(3-4)8-5/h1-12H;1-3H,7H2.
What are the key properties of 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine?
3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine has a molecular weight of 529.44 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(trifluoromethyl)phenyl]-2-benzofuran-1-one;7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine is sourced from PubChem (CID 175150423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).