1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

C10H17FN2O — CID 135165347

IUPAC1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(F)C1
InChIInChI=1S/C10H17FN2O/c1-4-10(14)12-5-6-13(8(2)3)9(11)7-12/h4,8-9H,1,5-7H2,2-3H3
InChIKeyQWFCVOLATIUZNU-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.02
Rot. Bonds2

About 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 135165347) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID135165347
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(F)C1
InChIInChI=1S/C10H17FN2O/c1-4-10(14)12-5-6-13(8(2)3)9(11)7-12/h4,8-9H,1,5-7H2,2-3H3
InChIKeyQWFCVOLATIUZNU-UHFFFAOYSA-N
XLogP1.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 135165347) is 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C(F)C1.
What is the InChIKey of 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is QWFCVOLATIUZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-4-10(14)12-5-6-13(8(2)3)9(11)7-12/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 135165347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).