1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one

C14H19F6N3O2 — CID 102512842

IUPAC1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCNCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C14H19F6N3O2/c1-9(7-11(24)13(15,16)17)22-5-3-21-4-6-23-10(2)8-12(25)14(18,19)20/h21H,3-8H2,1-2H3/b22-9+,23-10+
InChIKeyIHMFZAKMHYAMMH-HHAMRVRLSA-N
MW375.31 g/mol
LogP2.54
Rot. Bonds10

About 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one

1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one (PubChem CID 102512842) has the molecular formula C14H19F6N3O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one
PubChem CID102512842
Molecular FormulaC14H19F6N3O2
Molecular Weight375.31 g/mol
Exact Mass375.14
IUPAC Name1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCNCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C14H19F6N3O2/c1-9(7-11(24)13(15,16)17)22-5-3-21-4-6-23-10(2)8-12(25)14(18,19)20/h21H,3-8H2,1-2H3/b22-9+,23-10+
InChIKeyIHMFZAKMHYAMMH-HHAMRVRLSA-N
XLogP2.54
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,5,5,5-Hexafluoro-4-[2-[2-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one
CID 102512841
4-[2-(Methylamino)ethylimino]pentan-2-one
CID 118002001
4-[2-[2-(4-Oxopentan-2-ylideneamino)ethylamino]ethylimino]pentan-2-one
CID 139771301

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one (CID 102512842) is 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one is C/C(CC(=O)C(F)(F)F)=N\CCNCC/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one?
The InChIKey is IHMFZAKMHYAMMH-HHAMRVRLSA-N. The full InChI is InChI=1S/C14H19F6N3O2/c1-9(7-11(24)13(15,16)17)22-5-3-21-4-6-23-10(2)8-12(25)14(18,19)20/h21H,3-8H2,1-2H3/b22-9+,23-10+.
What are the key properties of 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one?
1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one has a molecular weight of 375.31 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[2-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylamino]ethylimino]pentan-2-one is sourced from PubChem (CID 102512842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).