4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C30H16F6N2O6 — CID 131720099

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C14H10F6N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H;1-6H,21-22H2
InChIKeyGOQQQNYHGBXLOW-UHFFFAOYSA-N
MW614.45 g/mol
LogP6.53
Rot. Bonds2

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 131720099) has the molecular formula C30H16F6N2O6 and a molecular weight of 614.45 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID131720099
Molecular FormulaC30H16F6N2O6
Molecular Weight614.45 g/mol
Exact Mass614.09
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6.C14H10F6N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H;1-6H,21-22H2
InChIKeyGOQQQNYHGBXLOW-UHFFFAOYSA-N
XLogP6.53
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 131720099) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is GOQQQNYHGBXLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.C14H10F6N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H;1-6H,21-22H2.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 614.45 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 131720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).