3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile

C13H14Br2FN3 — CID 142648763

IUPAC3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2Br)C(CBr)CN1
InChIInChI=1S/C13H14Br2FN3/c1-8-7-19(10(4-14)6-18-8)11-3-2-9(5-17)13(16)12(11)15/h2-3,8,10,18H,4,6-7H2,1H3
InChIKeyXCCTWOIWCMUXDR-UHFFFAOYSA-N
MW391.08 g/mol
LogP3.02
Rot. Bonds2

About 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile

3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 142648763) has the molecular formula C13H14Br2FN3 and a molecular weight of 391.08 g/mol. Its IUPAC name is 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile
PubChem CID142648763
Molecular FormulaC13H14Br2FN3
Molecular Weight391.08 g/mol
Exact Mass388.95
IUPAC Name3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2Br)C(CBr)CN1
InChIInChI=1S/C13H14Br2FN3/c1-8-7-19(10(4-14)6-18-8)11-3-2-9(5-17)13(16)12(11)15/h2-3,8,10,18H,4,6-7H2,1H3
InChIKeyXCCTWOIWCMUXDR-UHFFFAOYSA-N
XLogP3.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile (CID 142648763) is 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile is CC1CN(c2ccc(C#N)c(F)c2Br)C(CBr)CN1.
What is the InChIKey of 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is XCCTWOIWCMUXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FN3/c1-8-7-19(10(4-14)6-18-8)11-3-2-9(5-17)13(16)12(11)15/h2-3,8,10,18H,4,6-7H2,1H3.
What are the key properties of 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile?
3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 391.08 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(bromomethyl)-5-methylpiperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142648763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).