1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

C10H16F2N2O2 — CID 135183382

IUPAC1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)O)C(C(F)F)C1
InChIInChI=1S/C10H16F2N2O2/c1-3-9(16)13-4-5-14(7(2)15)8(6-13)10(11)12/h3,7-8,10,15H,1,4-6H2,2H3
InChIKeyLZWGUJJQZPHBFE-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.29
Rot. Bonds3

About 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 135183382) has the molecular formula C10H16F2N2O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID135183382
Molecular FormulaC10H16F2N2O2
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)O)C(C(F)F)C1
InChIInChI=1S/C10H16F2N2O2/c1-3-9(16)13-4-5-14(7(2)15)8(6-13)10(11)12/h3,7-8,10,15H,1,4-6H2,2H3
InChIKeyLZWGUJJQZPHBFE-UHFFFAOYSA-N
XLogP0.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 135183382) is 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)O)C(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LZWGUJJQZPHBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O2/c1-3-9(16)13-4-5-14(7(2)15)8(6-13)10(11)12/h3,7-8,10,15H,1,4-6H2,2H3.
What are the key properties of 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 234.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135183382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).