4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C14H18BrF3N2O — CID 171163907

IUPAC4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESOc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1
InChIKeyYDUDFNGVAGNPHQ-ZDUSSCGKSA-N
MW367.21 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171163907) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171163907
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESOc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1
InChIKeyYDUDFNGVAGNPHQ-ZDUSSCGKSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171163907) is 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is Oc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is YDUDFNGVAGNPHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m0/s1.
What are the key properties of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 367.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171163907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).