1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine

C14H18BrF3N2O — CID 171165677

IUPAC1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
SMILESCC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O/c1-2-13(20-5-3-19-4-6-20)10-7-11(15)9-12(8-10)21-14(16,17)18/h7-9,13,19H,2-6H2,1H3/t13-/m0/s1
InChIKeyBEHKBLCAGBKYAB-ZDUSSCGKSA-N
MW367.21 g/mol
LogP3.70
Rot. Bonds4

About 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine

1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine (PubChem CID 171165677) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
PubChem CID171165677
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
SMILESCC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O/c1-2-13(20-5-3-19-4-6-20)10-7-11(15)9-12(8-10)21-14(16,17)18/h7-9,13,19H,2-6H2,1H3/t13-/m0/s1
InChIKeyBEHKBLCAGBKYAB-ZDUSSCGKSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
CID 171171090
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(1S)-1-(3,5-dibromophenyl)propyl]piperazine;dihydrochloride
CID 171282713
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171137
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176803
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine (CID 171165677) is 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine is CC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine?
The InChIKey is BEHKBLCAGBKYAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-2-13(20-5-3-19-4-6-20)10-7-11(15)9-12(8-10)21-14(16,17)18/h7-9,13,19H,2-6H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine?
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine has a molecular weight of 367.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine is sourced from PubChem (CID 171165677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).