1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine

C17H25BrF2N2 — CID 155675755

IUPAC1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine
SMILESCCCCCCCN1CCN(c2ccc(Br)c(F)c2F)CC1
InChIInChI=1S/C17H25BrF2N2/c1-2-3-4-5-6-9-21-10-12-22(13-11-21)15-8-7-14(18)16(19)17(15)20/h7-8H,2-6,9-13H2,1H3
InChIKeyDYXXNCYLHKEKDR-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.82
Rot. Bonds7

About 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine

1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine (PubChem CID 155675755) has the molecular formula C17H25BrF2N2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine
PubChem CID155675755
Molecular FormulaC17H25BrF2N2
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine
SMILESCCCCCCCN1CCN(c2ccc(Br)c(F)c2F)CC1
InChIInChI=1S/C17H25BrF2N2/c1-2-3-4-5-6-9-21-10-12-22(13-11-21)15-8-7-14(18)16(19)17(15)20/h7-8H,2-6,9-13H2,1H3
InChIKeyDYXXNCYLHKEKDR-UHFFFAOYSA-N
XLogP4.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine?
The IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine (CID 155675755) is 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine.
What is the SMILES notation for 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine?
The canonical SMILES for 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine is CCCCCCCN1CCN(c2ccc(Br)c(F)c2F)CC1.
What is the InChIKey of 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine?
The InChIKey is DYXXNCYLHKEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF2N2/c1-2-3-4-5-6-9-21-10-12-22(13-11-21)15-8-7-14(18)16(19)17(15)20/h7-8H,2-6,9-13H2,1H3.
What are the key properties of 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine?
1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine has a molecular weight of 375.30 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-difluorophenyl)-4-heptylpiperazine is sourced from PubChem (CID 155675755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).