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

C15H16ClFN2O2 — CID 77000536

IUPAC4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-15(2)14(21)18-7-8-19(15)13(20)6-4-10-3-5-12(17)11(16)9-10/h3-6,9H,7-8H2,1-2H3,(H,18,21)
InChIKeyIKQMVNBFZDMTFE-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.23
Rot. Bonds2

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

4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 77000536) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
PubChem CID77000536
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-15(2)14(21)18-7-8-19(15)13(20)6-4-10-3-5-12(17)11(16)9-10/h3-6,9H,7-8H2,1-2H3,(H,18,21)
InChIKeyIKQMVNBFZDMTFE-UHFFFAOYSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.23
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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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 76995491
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995606
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976791
4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
CID 77112081
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
4-[2-(2-chloro-6-fluorophenyl)acetyl]-3,3-dimethylpiperazin-2-one
CID 63362537
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
4-[2-fluoro-4-(4-fluorophenyl)benzoyl]-3,3-dimethylpiperazin-2-one
CID 126797508
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922074
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one (CID 77000536) is 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is IKQMVNBFZDMTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-15(2)14(21)18-7-8-19(15)13(20)6-4-10-3-5-12(17)11(16)9-10/h3-6,9H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 310.76 g/mol, XLogP of 2.23, 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]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 77000536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).