1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine

C18H20BrFN2 — CID 163808118

IUPAC1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(Cc3ccc(Br)c(F)c3)cc2)CC1
InChIInChI=1S/C18H20BrFN2/c1-21-8-10-22(11-9-21)16-5-2-14(3-6-16)12-15-4-7-17(19)18(20)13-15/h2-7,13H,8-12H2,1H3
InChIKeyNKVQDVVCKKJUHH-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.93
Rot. Bonds3

About 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine

1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine (PubChem CID 163808118) has the molecular formula C18H20BrFN2 and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine
PubChem CID163808118
Molecular FormulaC18H20BrFN2
Molecular Weight363.27 g/mol
Exact Mass362.08
IUPAC Name1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(Cc3ccc(Br)c(F)c3)cc2)CC1
InChIInChI=1S/C18H20BrFN2/c1-21-8-10-22(11-9-21)16-5-2-14(3-6-16)12-15-4-7-17(19)18(20)13-15/h2-7,13H,8-12H2,1H3
InChIKeyNKVQDVVCKKJUHH-UHFFFAOYSA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine (CID 163808118) is 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(Cc3ccc(Br)c(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine?
The InChIKey is NKVQDVVCKKJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2/c1-21-8-10-22(11-9-21)16-5-2-14(3-6-16)12-15-4-7-17(19)18(20)13-15/h2-7,13H,8-12H2,1H3.
What are the key properties of 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine?
1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine has a molecular weight of 363.27 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 163808118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).