1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine

C14H16BrFN4 — CID 171101628

IUPAC1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-n3cnc(Br)c3)cc2F)CC1
InChIInChI=1S/C14H16BrFN4/c1-18-4-6-19(7-5-18)13-3-2-11(8-12(13)16)20-9-14(15)17-10-20/h2-3,8-10H,4-7H2,1H3
InChIKeySPSSAYKAIDLXSY-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.53
Rot. Bonds2

About 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine

1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine (PubChem CID 171101628) has the molecular formula C14H16BrFN4 and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine
PubChem CID171101628
Molecular FormulaC14H16BrFN4
Molecular Weight339.21 g/mol
Exact Mass338.05
IUPAC Name1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-n3cnc(Br)c3)cc2F)CC1
InChIInChI=1S/C14H16BrFN4/c1-18-4-6-19(7-5-18)13-3-2-11(8-12(13)16)20-9-14(15)17-10-20/h2-3,8-10H,4-7H2,1H3
InChIKeySPSSAYKAIDLXSY-UHFFFAOYSA-N
XLogP2.53
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine (CID 171101628) is 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine is CN1CCN(c2ccc(-n3cnc(Br)c3)cc2F)CC1.
What is the InChIKey of 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine?
The InChIKey is SPSSAYKAIDLXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-18-4-6-19(7-5-18)13-3-2-11(8-12(13)16)20-9-14(15)17-10-20/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine?
1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine has a molecular weight of 339.21 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromoimidazol-1-yl)-2-fluorophenyl]-4-methylpiperazine is sourced from PubChem (CID 171101628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).