2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

C9H15FN2O — CID 168894405

IUPAC2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(NC)CC1
InChIInChI=1S/C9H15FN2O/c1-7(10)9(13)12-5-3-8(11-2)4-6-12/h8,11H,1,3-6H2,2H3
InChIKeyKCUWPYNHAAEKHG-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.68
Rot. Bonds2

About 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 168894405) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID168894405
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(NC)CC1
InChIInChI=1S/C9H15FN2O/c1-7(10)9(13)12-5-3-8(11-2)4-6-12/h8,11H,1,3-6H2,2H3
InChIKeyKCUWPYNHAAEKHG-UHFFFAOYSA-N
XLogP0.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylpiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 176982005
4-(methylamino)piperidine-1-carboxamide
CID 43754889
cyclopropyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60817866
1-(1-methoxyethenyl)-N-methylpiperidin-4-amine
CID 142902293
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
cyclopentyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60820118
1-[3-(dimethylamino)prop-1-en-2-yl]-N-methylpiperidin-4-amine
CID 171531327
ethane;2-fluoro-1-(2-fluoro-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 176981741
N-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)piperidin-4-amine
CID 178001600
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 169181796
(3,3-difluorocyclobutyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 172646215

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (CID 168894405) is 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC(NC)CC1.
What is the InChIKey of 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KCUWPYNHAAEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-7(10)9(13)12-5-3-8(11-2)4-6-12/h8,11H,1,3-6H2,2H3.
What are the key properties of 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168894405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).