4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one

C9H11F6NO — CID 100988573

IUPAC4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
SMILESCCCCNC(=CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15/h5,16H,2-4H2,1H3
InChIKeyDZTMTKBFYDLVHE-UHFFFAOYSA-N
MW263.18 g/mol
LogP2.95
Rot. Bonds5

About 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one

4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one (PubChem CID 100988573) has the molecular formula C9H11F6NO and a molecular weight of 263.18 g/mol. Its IUPAC name is 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one.

Molecular Properties

Compound Name4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
PubChem CID100988573
Molecular FormulaC9H11F6NO
Molecular Weight263.18 g/mol
Exact Mass263.07
IUPAC Name4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
SMILESCCCCNC(=CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6NO/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15/h5,16H,2-4H2,1H3
InChIKeyDZTMTKBFYDLVHE-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The IUPAC name of 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one (CID 100988573) is 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one.
What is the SMILES notation for 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The canonical SMILES for 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one is CCCCNC(=CC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The InChIKey is DZTMTKBFYDLVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15/h5,16H,2-4H2,1H3.
What are the key properties of 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one has a molecular weight of 263.18 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one is sourced from PubChem (CID 100988573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).