1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine

C16H21BrF3N — CID 107083242

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
SMILESCCC1(C)CCN(c2ccc(CBr)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21BrF3N/c1-3-15(2)6-8-21(9-7-15)14-5-4-12(11-17)10-13(14)16(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyOKBZTBJZWSTRRL-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.62
Rot. Bonds3

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine (PubChem CID 107083242) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
PubChem CID107083242
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
SMILESCCC1(C)CCN(c2ccc(CBr)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21BrF3N/c1-3-15(2)6-8-21(9-7-15)14-5-4-12(11-17)10-13(14)16(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyOKBZTBJZWSTRRL-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.62
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]-4-ethyl-4-methylpiperidine?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine (CID 107083242) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine is CCC1(C)CCN(c2ccc(CBr)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine?
The InChIKey is OKBZTBJZWSTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/c1-3-15(2)6-8-21(9-7-15)14-5-4-12(11-17)10-13(14)16(18,19)20/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine has a molecular weight of 364.25 g/mol, XLogP of 5.62, 3 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]-4-ethyl-4-methylpiperidine is sourced from PubChem (CID 107083242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).