1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine

C13H16BrF3N2 — CID 107078953

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CBr)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N2/c1-18-4-6-19(7-5-18)12-3-2-10(9-14)8-11(12)13(15,16)17/h2-3,8H,4-7,9H2,1H3
InChIKeySRVZKANOOZKUIZ-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.35
Rot. Bonds2

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

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine (PubChem CID 107078953) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
PubChem CID107078953
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(CBr)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N2/c1-18-4-6-19(7-5-18)12-3-2-10(9-14)8-11(12)13(15,16)17/h2-3,8H,4-7,9H2,1H3
InChIKeySRVZKANOOZKUIZ-UHFFFAOYSA-N
XLogP3.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine (CID 107078953) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine is CN1CCN(c2ccc(CBr)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine?
The InChIKey is SRVZKANOOZKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-18-4-6-19(7-5-18)12-3-2-10(9-14)8-11(12)13(15,16)17/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine has a molecular weight of 337.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 107078953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).