1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride

C9H15ClFNO — CID 176883294

IUPAC1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride
SMILESCC(=O)[C@]1(C)CNCC/C1=C\F.Cl
InChIInChI=1S/C9H14FNO.ClH/c1-7(12)9(2)6-11-4-3-8(9)5-10;/h5,11H,3-4,6H2,1-2H3;1H/b8-5+;/t9-;/m0./s1
InChIKeySXADXGHBNUYFSY-YIQAYKGESA-N
MW207.68 g/mol
LogP1.85
Rot. Bonds1

About 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride

1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride (PubChem CID 176883294) has the molecular formula C9H15ClFNO and a molecular weight of 207.68 g/mol. Its IUPAC name is 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride
PubChem CID176883294
Molecular FormulaC9H15ClFNO
Molecular Weight207.68 g/mol
Exact Mass207.08
IUPAC Name1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride
SMILESCC(=O)[C@]1(C)CNCC/C1=C\F.Cl
InChIInChI=1S/C9H14FNO.ClH/c1-7(12)9(2)6-11-4-3-8(9)5-10;/h5,11H,3-4,6H2,1-2H3;1H/b8-5+;/t9-;/m0./s1
InChIKeySXADXGHBNUYFSY-YIQAYKGESA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride (CID 176883294) is 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride is CC(=O)[C@]1(C)CNCC/C1=C\F.Cl.
What is the InChIKey of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride?
The InChIKey is SXADXGHBNUYFSY-YIQAYKGESA-N. The full InChI is InChI=1S/C9H14FNO.ClH/c1-7(12)9(2)6-11-4-3-8(9)5-10;/h5,11H,3-4,6H2,1-2H3;1H/b8-5+;/t9-;/m0./s1.
What are the key properties of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride?
1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride has a molecular weight of 207.68 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 176883294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).