2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

C27H29BrClF2NO — CID 134150366

IUPAC2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCC(F)F)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C27H28BrF2NO.ClH/c1-31(2)18-19-32-24-14-10-22(11-15-24)27(21-8-12-23(28)13-9-21)25(16-17-26(29)30)20-6-4-3-5-7-20;/h3-15,26H,16-19H2,1-2H3;1H/b27-25-;
InChIKeyUEVBWQXZYPGEFE-WZRSSYQVSA-N
MW536.89 g/mol
LogP7.82
Rot. Bonds10

About 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 134150366) has the molecular formula C27H29BrClF2NO and a molecular weight of 536.89 g/mol. Its IUPAC name is 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID134150366
Molecular FormulaC27H29BrClF2NO
Molecular Weight536.89 g/mol
Exact Mass535.11
IUPAC Name2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCC(F)F)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C27H28BrF2NO.ClH/c1-31(2)18-19-32-24-14-10-22(11-15-24)27(21-8-12-23(28)13-9-21)25(16-17-26(29)30)20-6-4-3-5-7-20;/h3-15,26H,16-19H2,1-2H3;1H/b27-25-;
InChIKeyUEVBWQXZYPGEFE-WZRSSYQVSA-N
XLogP7.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (CID 134150366) is 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOc1ccc(/C(=C(/CCC(F)F)c2ccccc2)c2ccc(Br)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is UEVBWQXZYPGEFE-WZRSSYQVSA-N. The full InChI is InChI=1S/C27H28BrF2NO.ClH/c1-31(2)18-19-32-24-14-10-22(11-15-24)27(21-8-12-23(28)13-9-21)25(16-17-26(29)30)20-6-4-3-5-7-20;/h3-15,26H,16-19H2,1-2H3;1H/b27-25-;.
What are the key properties of 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 536.89 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(4-bromophenyl)-5,5-difluoro-2-phenylpent-1-enyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 134150366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).