1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine

C15H19BrF3N — CID 107082789

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
SMILESCC1CCN(c2ccc(CBr)cc2C(F)(F)F)C(C)C1
InChIInChI=1S/C15H19BrF3N/c1-10-5-6-20(11(2)7-10)14-4-3-12(9-16)8-13(14)15(17,18)19/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyKYQBBFLQXYUBST-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.23
Rot. Bonds2

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine (PubChem CID 107082789) has the molecular formula C15H19BrF3N and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
PubChem CID107082789
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
SMILESCC1CCN(c2ccc(CBr)cc2C(F)(F)F)C(C)C1
InChIInChI=1S/C15H19BrF3N/c1-10-5-6-20(11(2)7-10)14-4-3-12(9-16)8-13(14)15(17,18)19/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyKYQBBFLQXYUBST-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine (CID 107082789) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine is CC1CCN(c2ccc(CBr)cc2C(F)(F)F)C(C)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine?
The InChIKey is KYQBBFLQXYUBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N/c1-10-5-6-20(11(2)7-10)14-4-3-12(9-16)8-13(14)15(17,18)19/h3-4,8,10-11H,5-7,9H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine has a molecular weight of 350.22 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine is sourced from PubChem (CID 107082789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).