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

C9H11F6NO — CID 101404498

IUPAC(E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
SMILESCCCCN/C(=C/C(=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/b6-5+
InChIKeyDZTMTKBFYDLVHE-AATRIKPKSA-N
MW263.18 g/mol
LogP2.95
Rot. Bonds5

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

(E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one (PubChem CID 101404498) has the molecular formula C9H11F6NO and a molecular weight of 263.18 g/mol. Its IUPAC name is (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
PubChem CID101404498
Molecular FormulaC9H11F6NO
Molecular Weight263.18 g/mol
Exact Mass263.07
IUPAC Name(E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
SMILESCCCCN/C(=C/C(=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/b6-5+
InChIKeyDZTMTKBFYDLVHE-AATRIKPKSA-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 (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The IUPAC name of (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one (CID 101404498) is (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one.
What is the SMILES notation for (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The canonical SMILES for (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one is CCCCN/C(=C/C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
The InChIKey is DZTMTKBFYDLVHE-AATRIKPKSA-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/b6-5+.
What are the key properties of (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one?
(E)-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 (E)-4-(butylamino)-1,1,1,5,5,5-hexafluoropent-3-en-2-one is sourced from PubChem (CID 101404498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).