1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine

C16H23F2N3 — CID 120900542

IUPAC1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC1(CN2CCN(c3cccc(F)c3F)CC2)CCNC1
InChIInChI=1S/C16H23F2N3/c1-16(5-6-19-11-16)12-20-7-9-21(10-8-20)14-4-2-3-13(17)15(14)18/h2-4,19H,5-12H2,1H3
InChIKeyMOKBSMUSSMVMDF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.09
Rot. Bonds3

About 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine

1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine (PubChem CID 120900542) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
PubChem CID120900542
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
SMILESCC1(CN2CCN(c3cccc(F)c3F)CC2)CCNC1
InChIInChI=1S/C16H23F2N3/c1-16(5-6-19-11-16)12-20-7-9-21(10-8-20)14-4-2-3-13(17)15(14)18/h2-4,19H,5-12H2,1H3
InChIKeyMOKBSMUSSMVMDF-UHFFFAOYSA-N
XLogP2.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 120897398
1-(3-methoxyphenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897429
4-(4-chlorophenyl)-4-fluoro-1-[(3-methylpyrrolidin-3-yl)methyl]piperidine
CID 120905694
1-(5-chloro-2-pyridinyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
CID 120898300
2-[(3-methylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindole
CID 63143249
1-(4-fluorophenyl)sulfonyl-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
CID 120902403
1-[(3-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897569
1-[(3-methylpyrrolidin-3-yl)methyl]-4-pyridazin-3-yl-1,4-diazepane;hydrochloride
CID 120900106
1-(3-fluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-2-one
CID 120905183
1-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-2,3-dihydroindole
CID 120904397
1-[(2-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120898158
4-chloro-1-[(3-methylpyrrolidin-3-yl)methyl]-2,3-dihydroindole
CID 120902173

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The IUPAC name of 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine (CID 120900542) is 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine is CC1(CN2CCN(c3cccc(F)c3F)CC2)CCNC1.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
The InChIKey is MOKBSMUSSMVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c1-16(5-6-19-11-16)12-20-7-9-21(10-8-20)14-4-2-3-13(17)15(14)18/h2-4,19H,5-12H2,1H3.
What are the key properties of 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine?
1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine has a molecular weight of 295.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine is sourced from PubChem (CID 120900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).