(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine

C12H15ClFN3 — CID 63179773

IUPAC(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine
SMILES[H]/N=C(/c1ccc(F)c(Cl)c1)N1CCN(C)CC1
InChIInChI=1S/C12H15ClFN3/c1-16-4-6-17(7-5-16)12(15)9-2-3-11(14)10(13)8-9/h2-3,8,15H,4-7H2,1H3/b15-12-
InChIKeyKKRUWNMOEMRSTA-QINSGFPZSA-N
MW255.72 g/mol
LogP2.05
Rot. Bonds1

About (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine

(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine (PubChem CID 63179773) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine
PubChem CID63179773
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine
SMILES[H]/N=C(/c1ccc(F)c(Cl)c1)N1CCN(C)CC1
InChIInChI=1S/C12H15ClFN3/c1-16-4-6-17(7-5-16)12(15)9-2-3-11(14)10(13)8-9/h2-3,8,15H,4-7H2,1H3/b15-12-
InChIKeyKKRUWNMOEMRSTA-QINSGFPZSA-N
XLogP2.05
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine (CID 63179773) is (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine is [H]/N=C(/c1ccc(F)c(Cl)c1)N1CCN(C)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is KKRUWNMOEMRSTA-QINSGFPZSA-N. The full InChI is InChI=1S/C12H15ClFN3/c1-16-4-6-17(7-5-16)12(15)9-2-3-11(14)10(13)8-9/h2-3,8,15H,4-7H2,1H3/b15-12-.
What are the key properties of (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine?
(3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 255.72 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 63179773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).