2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one

C10H17FN2O — CID 167081721

IUPAC2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1[C@H](C)CN(C)C[C@@H]1C
InChIInChI=1S/C10H17FN2O/c1-7-5-12(4)6-8(2)13(7)10(14)9(3)11/h7-8H,3,5-6H2,1-2,4H3/t7-,8+
InChIKeyVVGZQRLODVFZFI-OCAPTIKFSA-N
MW200.26 g/mol
LogP1.02
Rot. Bonds1

About 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167081721) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167081721
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1[C@H](C)CN(C)C[C@@H]1C
InChIInChI=1S/C10H17FN2O/c1-7-5-12(4)6-8(2)13(7)10(14)9(3)11/h7-8H,3,5-6H2,1-2,4H3/t7-,8+
InChIKeyVVGZQRLODVFZFI-OCAPTIKFSA-N
XLogP1.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.02
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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Related Compounds

Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
1-[3-(Dimethylamino)piperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 123325579
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165387
1-[3-(Fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165391
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 135175920
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
CID 142388383

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one (CID 167081721) is 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1[C@H](C)CN(C)C[C@@H]1C.
What is the InChIKey of 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is VVGZQRLODVFZFI-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-7-5-12(4)6-8(2)13(7)10(14)9(3)11/h7-8H,3,5-6H2,1-2,4H3/t7-,8+.
What are the key properties of 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2S,6R)-2,4,6-trimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167081721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).