(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

C15H20BrF3N2O — CID 171174495

IUPAC(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H20BrF3N2O/c16-13-9-11(8-12(10-13)15(17,18)19)14(2-1-7-22)21-5-3-20-4-6-21/h8-10,14,20,22H,1-7H2/t14-/m0/s1
InChIKeySKMFGQPYLQBOTF-AWEZNQCLSA-N
MW381.24 g/mol
LogP3.19
Rot. Bonds5

About (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol

(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174495) has the molecular formula C15H20BrF3N2O and a molecular weight of 381.24 g/mol. Its IUPAC name is (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
PubChem CID171174495
Molecular FormulaC15H20BrF3N2O
Molecular Weight381.24 g/mol
Exact Mass380.07
IUPAC Name(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H20BrF3N2O/c16-13-9-11(8-12(10-13)15(17,18)19)14(2-1-7-22)21-5-3-20-4-6-21/h8-10,14,20,22H,1-7H2/t14-/m0/s1
InChIKeySKMFGQPYLQBOTF-AWEZNQCLSA-N
XLogP3.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174113
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170628
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol (CID 171174495) is (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is OCCC[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
The InChIKey is SKMFGQPYLQBOTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrF3N2O/c16-13-9-11(8-12(10-13)15(17,18)19)14(2-1-7-22)21-5-3-20-4-6-21/h8-10,14,20,22H,1-7H2/t14-/m0/s1.
What are the key properties of (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol?
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol has a molecular weight of 381.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).