1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride

C18H25BrClF3N2O — CID 171165756

IUPAC1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C18H24BrF3N2O.ClH/c1-2-3-4-5-6-17(24-9-7-23-8-10-24)14-11-15(19)13-16(12-14)25-18(20,21)22;/h2,11-13,17,23H,1,3-10H2;1H/t17-;/m0./s1
InChIKeyKUSYXIINZQCWAG-LMOVPXPDSA-N
MW457.76 g/mol
LogP5.46
Rot. Bonds8

About 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride (PubChem CID 171165756) has the molecular formula C18H25BrClF3N2O and a molecular weight of 457.76 g/mol. Its IUPAC name is 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
PubChem CID171165756
Molecular FormulaC18H25BrClF3N2O
Molecular Weight457.76 g/mol
Exact Mass456.08
IUPAC Name1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C18H24BrF3N2O.ClH/c1-2-3-4-5-6-17(24-9-7-23-8-10-24)14-11-15(19)13-16(12-14)25-18(20,21)22;/h2,11-13,17,23H,1,3-10H2;1H/t17-;/m0./s1
InChIKeyKUSYXIINZQCWAG-LMOVPXPDSA-N
XLogP5.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
CID 171171090
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171172097
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171172096
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171291836
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171279214
1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171165023
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride (CID 171165756) is 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride?
The InChIKey is KUSYXIINZQCWAG-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H24BrF3N2O.ClH/c1-2-3-4-5-6-17(24-9-7-23-8-10-24)14-11-15(19)13-16(12-14)25-18(20,21)22;/h2,11-13,17,23H,1,3-10H2;1H/t17-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride has a molecular weight of 457.76 g/mol, XLogP of 5.46, 8 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]hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171165756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).