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

C9H14FNO — CID 176883295

IUPAC1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CNCC/C1=C\F
InChIInChI=1S/C9H14FNO/c1-7(12)9(2)6-11-4-3-8(9)5-10/h5,11H,3-4,6H2,1-2H3/b8-5+/t9-/m0/s1
InChIKeyUPOQKTTVDSYKIG-QRJSTWQJSA-N
MW171.22 g/mol
LogP1.43
Rot. Bonds1

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

1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone (PubChem CID 176883295) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone
PubChem CID176883295
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@]1(C)CNCC/C1=C\F
InChIInChI=1S/C9H14FNO/c1-7(12)9(2)6-11-4-3-8(9)5-10/h5,11H,3-4,6H2,1-2H3/b8-5+/t9-/m0/s1
InChIKeyUPOQKTTVDSYKIG-QRJSTWQJSA-N
XLogP1.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565002
4-Methylidene-8-azaspiro[4.5]decan-2-one
CID 19887356
3-Methyl-3-prop-2-enylpiperidin-4-one
CID 21652418
1-(5-Methylidenepiperidin-3-yl)ethanone
CID 91206668
1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone;hydrochloride
CID 176883294
ethene;1-[(3S)-3-fluoro-5,5-dimethylpiperidin-3-yl]ethanone
CID 177059582
3-(2-Methylprop-2-en-1-yl)piperidin-4-one
CID 114451620
4-Methyl-1-piperidin-3-ylpent-4-en-1-one
CID 114477848
4-Methyl-1-(4-methylpiperidin-4-yl)pent-4-en-1-one
CID 114477924
1-(4-Ethylpiperidin-4-yl)-4-methylpent-4-en-1-one
CID 114477925
1-(3-Ethylpiperidin-3-yl)-4-methylpent-4-en-1-one
CID 114477927
4-Methyl-1-(4-propylpiperidin-4-yl)pent-4-en-1-one
CID 114477929

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone (CID 176883295) is 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone is CC(=O)[C@]1(C)CNCC/C1=C\F.
What is the InChIKey of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone?
The InChIKey is UPOQKTTVDSYKIG-QRJSTWQJSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7(12)9(2)6-11-4-3-8(9)5-10/h5,11H,3-4,6H2,1-2H3/b8-5+/t9-/m0/s1.
What are the key properties of 1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone?
1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone has a molecular weight of 171.22 g/mol, XLogP of 1.43, 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 is sourced from PubChem (CID 176883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).