1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one

C13H16F6N2O2 — CID 601926

IUPAC1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NCC(C)NC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h4-5,9,20-21H,6H2,1-3H3
InChIKeyITVLCSFUIOBGNT-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.62
Rot. Bonds7

About 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one

1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one (PubChem CID 601926) has the molecular formula C13H16F6N2O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one
PubChem CID601926
Molecular FormulaC13H16F6N2O2
Molecular Weight346.27 g/mol
Exact Mass346.11
IUPAC Name1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NCC(C)NC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h4-5,9,20-21H,6H2,1-3H3
InChIKeyITVLCSFUIOBGNT-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one (CID 601926) is 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one is CC(=CC(=O)C(F)(F)F)NCC(C)NC(C)=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one?
The InChIKey is ITVLCSFUIOBGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h4-5,9,20-21H,6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one?
1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one has a molecular weight of 346.27 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)amino]propylamino]pent-3-en-2-one is sourced from PubChem (CID 601926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).