1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine

C94H140ClF3N19O5S+ — CID 158978303

About 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine

1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine (PubChem CID 158978303) has the molecular formula C94H140ClF3N19O5S+ and a molecular weight of 1740.80 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine.

Molecular Properties

• Compound Name: 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine
• PubChem CID: 158978303
• Molecular Formula: C94H140ClF3N19O5S+
• Molecular Weight: 1740.80 g/mol
• Exact Mass: 1739.06
• IUPAC Name: 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine
• SMILES: C.C.CC(=O)c1ccc(N2CCNCC2)cc1.CC(F)(F)c1ccc(N2CCNCC2)nc1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(N2CCNCC2)c1Cl.O=[NH+]c1ccc(N2CCNCC2)cc1.c1ccc(OCCN2CCCC2)cc1.c1cncc(N2CCCC2)c1
• InChI: InChI=1S/C12H16N2O.C12H17NO.C11H15ClN2.C11H15F2N3.C11H15FN2.C11H16N2.C10H13N3O.C9H12N2.C5H12N2O2S.2CH4/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-11(12,13)9-2-3-10(15-8-9)16-6-4-14-5-7-16;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-7-11(6-1)9-4-3-5-10-8-9;1-10(8,9)7-4-2-6-3-5-7;;/h2-5,13H,6-9H2,1H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,14H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;2-5,12H,6-9H2,1H3;1-4,11H,5-8H2;3-5,8H,1-2,6-7H2;6H,2-5H2,1H3;2*1H4/p+1
• InChIKey: JORBQHMEVAQKEA-UHFFFAOYSA-O
• XLogP: 11.45
• TPSA: 230.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.80
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine?

The IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine (CID 158978303) is 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine.

What is the SMILES notation for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine?

The canonical SMILES for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine is C.C.CC(=O)c1ccc(N2CCNCC2)cc1.CC(F)(F)c1ccc(N2CCNCC2)nc1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(N2CCNCC2)c1Cl.O=[NH+]c1ccc(N2CCNCC2)cc1.c1ccc(OCCN2CCCC2)cc1.c1cncc(N2CCCC2)c1.

What is the InChIKey of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine?

The InChIKey is JORBQHMEVAQKEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O.C12H17NO.C11H15ClN2.C11H15F2N3.C11H15FN2.C11H16N2.C10H13N3O.C9H12N2.C5H12N2O2S.2CH4/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-11(12,13)9-2-3-10(15-8-9)16-6-4-14-5-7-16;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-7-11(6-1)9-4-3-5-10-8-9;1-10(8,9)7-4-2-6-3-5-7;;/h2-5,13H,6-9H2,1H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,14H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;2-5,12H,6-9H2,1H3;1-4,11H,5-8H2;3-5,8H,1-2,6-7H2;6H,2-5H2,1H3;2*1H4/p+1.

What are the key properties of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine?

1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine has a molecular weight of 1740.80 g/mol, XLogP of 11.45, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;3-pyrrolidin-1-ylpyridine is sourced from PubChem (CID 158978303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).