1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine

C14H18BrF3N2O — CID 103193691

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine
SMILESCCCC1CN(c2ccc(Br)cc2OC(F)(F)F)CCN1
InChIInChI=1S/C14H18BrF3N2O/c1-2-3-11-9-20(7-6-19-11)12-5-4-10(15)8-13(12)21-14(16,17)18/h4-5,8,11,19H,2-3,6-7,9H2,1H3
InChIKeySHLWFMZYUAJENT-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.93
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine (PubChem CID 103193691) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine
PubChem CID103193691
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine
SMILESCCCC1CN(c2ccc(Br)cc2OC(F)(F)F)CCN1
InChIInChI=1S/C14H18BrF3N2O/c1-2-3-11-9-20(7-6-19-11)12-5-4-10(15)8-13(12)21-14(16,17)18/h4-5,8,11,19H,2-3,6-7,9H2,1H3
InChIKeySHLWFMZYUAJENT-UHFFFAOYSA-N
XLogP3.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
CID 64943768
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
1-(4-bromophenyl)-3-propylpiperazine
CID 64925281
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
CID 81289696
1-(2,4-difluorophenyl)-3-propylpiperazine
CID 64925789
1-(5-bromo-2,4-difluorophenyl)-3-propylpiperazine
CID 102855240
1-(4-fluoro-2-iodophenyl)-3-propylpiperazine
CID 79771519
1-(2-methoxy-5-methylphenyl)-3-propylpiperazine
CID 64923794
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
1-(5-chloro-2,4-dimethoxyphenyl)-3-propylpiperazine
CID 64924290
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine (CID 103193691) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine is CCCC1CN(c2ccc(Br)cc2OC(F)(F)F)CCN1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine?
The InChIKey is SHLWFMZYUAJENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-2-3-11-9-20(7-6-19-11)12-5-4-10(15)8-13(12)21-14(16,17)18/h4-5,8,11,19H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine has a molecular weight of 367.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-propylpiperazine is sourced from PubChem (CID 103193691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).