1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine

C12H12BrF3N2 — CID 64855134

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine
SMILES[H]/N=C1\CCCCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(18)17/h4-5,7,17H,1-3,6H2/b17-11+
InChIKeyQSYQSCGXNQZNDR-GZTJUZNOSA-N
MW321.14 g/mol
LogP4.44
Rot. Bonds1

About 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine

1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine (PubChem CID 64855134) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine
PubChem CID64855134
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine
SMILES[H]/N=C1\CCCCN1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(18)17/h4-5,7,17H,1-3,6H2/b17-11+
InChIKeyQSYQSCGXNQZNDR-GZTJUZNOSA-N
XLogP4.44
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine (CID 64855134) is 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine is [H]/N=C1\CCCCN1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine?
The InChIKey is QSYQSCGXNQZNDR-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c13-10-5-4-8(7-9(10)12(14,15)16)18-6-2-1-3-11(18)17/h4-5,7,17H,1-3,6H2/b17-11+.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine?
1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine has a molecular weight of 321.14 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]piperidin-2-imine is sourced from PubChem (CID 64855134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).