2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one

C8H13FN2O — CID 175783775

IUPAC2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C8H13FN2O/c1-6-5-11(4-3-10-6)8(12)7(2)9/h6,10H,2-5H2,1H3/t6-/m1/s1
InChIKeyBQCYCHIZQABWBC-ZCFIWIBFSA-N
MW172.20 g/mol
LogP0.29
Rot. Bonds1

About 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175783775) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID175783775
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C8H13FN2O/c1-6-5-11(4-3-10-6)8(12)7(2)9/h6,10H,2-5H2,1H3/t6-/m1/s1
InChIKeyBQCYCHIZQABWBC-ZCFIWIBFSA-N
XLogP0.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 175783775) is 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN[C@H](C)C1.
What is the InChIKey of 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is BQCYCHIZQABWBC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-6-5-11(4-3-10-6)8(12)7(2)9/h6,10H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 172.20 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3R)-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175783775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).