(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one

C15H26FNO — CID 134579125

IUPAC(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one
SMILESCC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)CC1
InChIInChI=1S/C15H26FNO/c1-14(2,3)12-13(18)6-5-9-17-10-7-15(4,16)8-11-17/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyUSKJCTRAGYBRSN-AATRIKPKSA-N
MW255.38 g/mol
LogP3.37
Rot. Bonds4

About (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one

(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one (PubChem CID 134579125) has the molecular formula C15H26FNO and a molecular weight of 255.38 g/mol. Its IUPAC name is (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one
PubChem CID134579125
Molecular FormulaC15H26FNO
Molecular Weight255.38 g/mol
Exact Mass255.20
IUPAC Name(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one
SMILESCC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)CC1
InChIInChI=1S/C15H26FNO/c1-14(2,3)12-13(18)6-5-9-17-10-7-15(4,16)8-11-17/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyUSKJCTRAGYBRSN-AATRIKPKSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.37
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)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one (CID 134579125) is (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one is CC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)CC1.
What is the InChIKey of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The InChIKey is USKJCTRAGYBRSN-AATRIKPKSA-N. The full InChI is InChI=1S/C15H26FNO/c1-14(2,3)12-13(18)6-5-9-17-10-7-15(4,16)8-11-17/h5-6H,7-12H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one?
(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one has a molecular weight of 255.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 134579125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).