1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

C15H20BrF3N2O — CID 171919466

IUPAC1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCOc1c(C)cc(Br)cc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O/c1-11-7-13(16)8-12(14(11)22-2)9-20-3-5-21(6-4-20)10-15(17,18)19/h7-8H,3-6,9-10H2,1-2H3
InChIKeyQYOGEAJRIUEVIO-UHFFFAOYSA-N
MW381.24 g/mol
LogP3.45
Rot. Bonds4

About 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 171919466) has the molecular formula C15H20BrF3N2O and a molecular weight of 381.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID171919466
Molecular FormulaC15H20BrF3N2O
Molecular Weight381.24 g/mol
Exact Mass380.07
IUPAC Name1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCOc1c(C)cc(Br)cc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H20BrF3N2O/c1-11-7-13(16)8-12(14(11)22-2)9-20-3-5-21(6-4-20)10-15(17,18)19/h7-8H,3-6,9-10H2,1-2H3
InChIKeyQYOGEAJRIUEVIO-UHFFFAOYSA-N
XLogP3.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 171919466) is 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is COc1c(C)cc(Br)cc1CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is QYOGEAJRIUEVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O/c1-11-7-13(16)8-12(14(11)22-2)9-20-3-5-21(6-4-20)10-15(17,18)19/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 381.24 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 171919466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).