1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one

C17H25F6N3O2 — CID 90696764

IUPAC1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one
SMILESCC(CN(C)C(C)C/N=C/CC(=O)CC(F)(F)F)/N=C/CC(=O)CC(F)(F)F
InChIInChI=1S/C17H25F6N3O2/c1-12(25-7-5-15(28)9-17(21,22)23)11-26(3)13(2)10-24-6-4-14(27)8-16(18,19)20/h6-7,12-13H,4-5,8-11H2,1-3H3/b24-6+,25-7+
InChIKeyWKLBQIQJGVTIAZ-JEBRHKJWSA-N
MW417.39 g/mol
LogP3.66
Rot. Bonds12

About 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one

1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one (PubChem CID 90696764) has the molecular formula C17H25F6N3O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one
PubChem CID90696764
Molecular FormulaC17H25F6N3O2
Molecular Weight417.39 g/mol
Exact Mass417.19
IUPAC Name1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one
SMILESCC(CN(C)C(C)C/N=C/CC(=O)CC(F)(F)F)/N=C/CC(=O)CC(F)(F)F
InChIInChI=1S/C17H25F6N3O2/c1-12(25-7-5-15(28)9-17(21,22)23)11-26(3)13(2)10-24-6-4-14(27)8-16(18,19)20/h6-7,12-13H,4-5,8-11H2,1-3H3/b24-6+,25-7+
InChIKeyWKLBQIQJGVTIAZ-JEBRHKJWSA-N
XLogP3.66
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-6-methylheptan-3-one
CID 62620055
1-(dimethylamino)-4,4,4-trifluorobutan-2-one
CID 22002035
1,1,1-trifluoro-5-(3-methylbutoxy)pentan-3-one
CID 115002299
3-[methyl(2-methylpropyl)amino]butanoic acid
CID 43537457
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
CID 80996742
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate
CID 57144618
2-[1-(2-hydroxyethylideneamino)ethylimino]ethanol
CID 141226662
5-[1-(dimethylamino)propan-2-ylimino]-2,2-dimethylhexan-3-one
CID 87218314
1,1,1-trifluorotridecan-3-one
CID 14914275
1,1,1-trifluoro-4,5-dimethylheptan-3-one
CID 123736414

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one (CID 90696764) is 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one is CC(CN(C)C(C)C/N=C/CC(=O)CC(F)(F)F)/N=C/CC(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one?
The InChIKey is WKLBQIQJGVTIAZ-JEBRHKJWSA-N. The full InChI is InChI=1S/C17H25F6N3O2/c1-12(25-7-5-15(28)9-17(21,22)23)11-26(3)13(2)10-24-6-4-14(27)8-16(18,19)20/h6-7,12-13H,4-5,8-11H2,1-3H3/b24-6+,25-7+.
What are the key properties of 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one?
1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one has a molecular weight of 417.39 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-[2-[methyl-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]propyl]amino]propylimino]pentan-3-one is sourced from PubChem (CID 90696764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).