2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide

C27H12F9N3O3 — CID 139330725

IUPAC2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide
SMILESNC(=O)c1c(-c2cc(F)c(F)cc2F)c(C(N)=O)c(-c2cc(F)c(F)cc2F)c(C(N)=O)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C27H12F9N3O3/c28-10-4-16(34)13(31)1-7(10)19-22(25(37)40)20(8-2-14(32)17(35)5-11(8)29)24(27(39)42)21(23(19)26(38)41)9-3-15(33)18(36)6-12(9)30/h1-6H,(H2,37,40)(H2,38,41)(H2,39,42)
InChIKeyPBKJNPGMTKKQLP-UHFFFAOYSA-N
MW597.39 g/mol
LogP5.24
Rot. Bonds6

About 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide

2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide (PubChem CID 139330725) has the molecular formula C27H12F9N3O3 and a molecular weight of 597.39 g/mol. Its IUPAC name is 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide
PubChem CID139330725
Molecular FormulaC27H12F9N3O3
Molecular Weight597.39 g/mol
Exact Mass597.07
IUPAC Name2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide
SMILESNC(=O)c1c(-c2cc(F)c(F)cc2F)c(C(N)=O)c(-c2cc(F)c(F)cc2F)c(C(N)=O)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C27H12F9N3O3/c28-10-4-16(34)13(31)1-7(10)19-22(25(37)40)20(8-2-14(32)17(35)5-11(8)29)24(27(39)42)21(23(19)26(38)41)9-3-15(33)18(36)6-12(9)30/h1-6H,(H2,37,40)(H2,38,41)(H2,39,42)
InChIKeyPBKJNPGMTKKQLP-UHFFFAOYSA-N
XLogP5.24
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.39
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide (CID 139330725) is 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide is NC(=O)c1c(-c2cc(F)c(F)cc2F)c(C(N)=O)c(-c2cc(F)c(F)cc2F)c(C(N)=O)c1-c1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is PBKJNPGMTKKQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F9N3O3/c28-10-4-16(34)13(31)1-7(10)19-22(25(37)40)20(8-2-14(32)17(35)5-11(8)29)24(27(39)42)21(23(19)26(38)41)9-3-15(33)18(36)6-12(9)30/h1-6H,(H2,37,40)(H2,38,41)(H2,39,42).
What are the key properties of 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide?
2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide has a molecular weight of 597.39 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,4,5-trifluorophenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 139330725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).