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

C16H22BrF2N3 — CID 166093372

IUPAC3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine
SMILESCN1CCNC(c2ccc(Br)cc2CN2CCC(F)(F)C2)C1
InChIInChI=1S/C16H22BrF2N3/c1-21-7-5-20-15(10-21)14-3-2-13(17)8-12(14)9-22-6-4-16(18,19)11-22/h2-3,8,15,20H,4-7,9-11H2,1H3
InChIKeyKGGCKKBQBNCWOM-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.87
Rot. Bonds3

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

3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine (PubChem CID 166093372) has the molecular formula C16H22BrF2N3 and a molecular weight of 374.27 g/mol. Its IUPAC name is 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine.

Molecular Properties

Compound Name3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine
PubChem CID166093372
Molecular FormulaC16H22BrF2N3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Name3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine
SMILESCN1CCNC(c2ccc(Br)cc2CN2CCC(F)(F)C2)C1
InChIInChI=1S/C16H22BrF2N3/c1-21-7-5-20-15(10-21)14-3-2-13(17)8-12(14)9-22-6-4-16(18,19)11-22/h2-3,8,15,20H,4-7,9-11H2,1H3
InChIKeyKGGCKKBQBNCWOM-UHFFFAOYSA-N
XLogP2.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine?
The IUPAC name of 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine (CID 166093372) is 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine.
What is the SMILES notation for 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine?
The canonical SMILES for 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine is CN1CCNC(c2ccc(Br)cc2CN2CCC(F)(F)C2)C1.
What is the InChIKey of 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine?
The InChIKey is KGGCKKBQBNCWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N3/c1-21-7-5-20-15(10-21)14-3-2-13(17)8-12(14)9-22-6-4-16(18,19)11-22/h2-3,8,15,20H,4-7,9-11H2,1H3.
What are the key properties of 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine?
3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine has a molecular weight of 374.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1-methylpiperazine is sourced from PubChem (CID 166093372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).