1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine

C16H23F2N3 — CID 166093263

IUPAC1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccccc2CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C16H23F2N3/c1-19-8-10-21(11-9-19)15-5-3-2-4-14(15)12-20-7-6-16(17,18)13-20/h2-5H,6-13H2,1H3
InChIKeySQUIXLLSIJQCOO-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.28
Rot. Bonds3

About 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine

1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine (PubChem CID 166093263) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine
PubChem CID166093263
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccccc2CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C16H23F2N3/c1-19-8-10-21(11-9-19)15-5-3-2-4-14(15)12-20-7-6-16(17,18)13-20/h2-5H,6-13H2,1H3
InChIKeySQUIXLLSIJQCOO-UHFFFAOYSA-N
XLogP2.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine (CID 166093263) is 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine is CN1CCN(c2ccccc2CN2CCC(F)(F)C2)CC1.
What is the InChIKey of 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine?
The InChIKey is SQUIXLLSIJQCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c1-19-8-10-21(11-9-19)15-5-3-2-4-14(15)12-20-7-6-16(17,18)13-20/h2-5H,6-13H2,1H3.
What are the key properties of 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine?
1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine has a molecular weight of 295.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 166093263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).