4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one

C14H14ClFN2O2 — CID 76995606

IUPAC4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H14ClFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-3-10-2-4-12(16)11(15)8-10/h2-5,8-9H,6-7H2,1H3,(H,17,20)
InChIKeyUPXUVPXCNIZYOS-UHFFFAOYSA-N
MW296.73 g/mol
LogP1.84
Rot. Bonds2

About 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one

4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one (PubChem CID 76995606) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
PubChem CID76995606
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H14ClFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-3-10-2-4-12(16)11(15)8-10/h2-5,8-9H,6-7H2,1H3,(H,17,20)
InChIKeyUPXUVPXCNIZYOS-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 51.84
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 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one (CID 76995606) is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The InChIKey is UPXUVPXCNIZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-3-10-2-4-12(16)11(15)8-10/h2-5,8-9H,6-7H2,1H3,(H,17,20).
What are the key properties of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one has a molecular weight of 296.73 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 76995606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).