(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one

C12H19F2NO — CID 90209211

IUPAC(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCCC(F)(F)C1
InChIInChI=1S/C12H19F2NO/c1-10(2)11(16)5-3-7-15-8-4-6-12(13,14)9-15/h3,5,10H,4,6-9H2,1-2H3/b5-3+
InChIKeyUVSSFEYTHVCMGP-HWKANZROSA-N
MW231.29 g/mol
LogP2.50
Rot. Bonds4

About (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one

(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 90209211) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID90209211
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCCC(F)(F)C1
InChIInChI=1S/C12H19F2NO/c1-10(2)11(16)5-3-7-15-8-4-6-12(13,14)9-15/h3,5,10H,4,6-9H2,1-2H3/b5-3+
InChIKeyUVSSFEYTHVCMGP-HWKANZROSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one (CID 90209211) is (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CCCC(F)(F)C1.
What is the InChIKey of (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is UVSSFEYTHVCMGP-HWKANZROSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-10(2)11(16)5-3-7-15-8-4-6-12(13,14)9-15/h3,5,10H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 231.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,3-difluoropiperidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 90209211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).