1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine

C14H17BrF2N2 — CID 107608147

IUPAC1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine
SMILESCC1CNC(C2CC2)CN1c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H17BrF2N2/c1-8-6-18-13(9-2-3-9)7-19(8)14-5-11(16)10(15)4-12(14)17/h4-5,8-9,13,18H,2-3,6-7H2,1H3
InChIKeyXEFBUXOERGPSSM-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.30
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine

1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine (PubChem CID 107608147) has the molecular formula C14H17BrF2N2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine
PubChem CID107608147
Molecular FormulaC14H17BrF2N2
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine
SMILESCC1CNC(C2CC2)CN1c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H17BrF2N2/c1-8-6-18-13(9-2-3-9)7-19(8)14-5-11(16)10(15)4-12(14)17/h4-5,8-9,13,18H,2-3,6-7H2,1H3
InChIKeyXEFBUXOERGPSSM-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine (CID 107608147) is 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine is CC1CNC(C2CC2)CN1c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine?
The InChIKey is XEFBUXOERGPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2/c1-8-6-18-13(9-2-3-9)7-19(8)14-5-11(16)10(15)4-12(14)17/h4-5,8-9,13,18H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine?
1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine has a molecular weight of 331.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-5-cyclopropyl-2-methylpiperazine is sourced from PubChem (CID 107608147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).