aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one

C30H26F6N2O — CID 160506758

IUPACaniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCC/C(=N\c1ccccc1)c1c(F)cc(F)cc1F.CCC(=O)c1c(F)cc(F)cc1F.Nc1ccccc1
InChIInChI=1S/C15H12F3N.C9H7F3O.C6H7N/c1-2-14(19-11-6-4-3-5-7-11)15-12(17)8-10(16)9-13(15)18;1-2-8(13)9-6(11)3-5(10)4-7(9)12;7-6-4-2-1-3-5-6/h3-9H,2H2,1H3;3-4H,2H2,1H3;1-5H,7H2/b19-14+;;
InChIKeyQSMXLVLKKDNUTG-ZWXFCGGNSA-N
MW544.54 g/mol
LogP8.60
Rot. Bonds5

About aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one

aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one (PubChem CID 160506758) has the molecular formula C30H26F6N2O and a molecular weight of 544.54 g/mol. Its IUPAC name is aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Nameaniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one
PubChem CID160506758
Molecular FormulaC30H26F6N2O
Molecular Weight544.54 g/mol
Exact Mass544.19
IUPAC Nameaniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCC/C(=N\c1ccccc1)c1c(F)cc(F)cc1F.CCC(=O)c1c(F)cc(F)cc1F.Nc1ccccc1
InChIInChI=1S/C15H12F3N.C9H7F3O.C6H7N/c1-2-14(19-11-6-4-3-5-7-11)15-12(17)8-10(16)9-13(15)18;1-2-8(13)9-6(11)3-5(10)4-7(9)12;7-6-4-2-1-3-5-6/h3-9H,2H2,1H3;3-4H,2H2,1H3;1-5H,7H2/b19-14+;;
InChIKeyQSMXLVLKKDNUTG-ZWXFCGGNSA-N
XLogP8.60
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one?
The IUPAC name of aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one (CID 160506758) is aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one.
What is the SMILES notation for aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one?
The canonical SMILES for aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one is CC/C(=N\c1ccccc1)c1c(F)cc(F)cc1F.CCC(=O)c1c(F)cc(F)cc1F.Nc1ccccc1.
What is the InChIKey of aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one?
The InChIKey is QSMXLVLKKDNUTG-ZWXFCGGNSA-N. The full InChI is InChI=1S/C15H12F3N.C9H7F3O.C6H7N/c1-2-14(19-11-6-4-3-5-7-11)15-12(17)8-10(16)9-13(15)18;1-2-8(13)9-6(11)3-5(10)4-7(9)12;7-6-4-2-1-3-5-6/h3-9H,2H2,1H3;3-4H,2H2,1H3;1-5H,7H2/b19-14+;;.
What are the key properties of aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one?
aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one has a molecular weight of 544.54 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-phenyl-1-(2,4,6-trifluorophenyl)propan-1-imine;1-(2,4,6-trifluorophenyl)propan-1-one is sourced from PubChem (CID 160506758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).