(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

C14H20BrClF2N2O — CID 171174419

IUPAC(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C14H19BrF2N2O.ClH/c15-10-3-4-11(16)13(14(10)17)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,12,18,20H,1-2,5-9H2;1H/t12-;/m0./s1
InChIKeyLRRGMSQEQREDAI-YDALLXLXSA-N
MW385.68 g/mol
LogP2.87
Rot. Bonds5

About (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171174419) has the molecular formula C14H20BrClF2N2O and a molecular weight of 385.68 g/mol. Its IUPAC name is (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171174419
Molecular FormulaC14H20BrClF2N2O
Molecular Weight385.68 g/mol
Exact Mass384.04
IUPAC Name(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCl.OCCC[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C14H19BrF2N2O.ClH/c15-10-3-4-11(16)13(14(10)17)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,12,18,20H,1-2,5-9H2;1H/t12-;/m0./s1
InChIKeyLRRGMSQEQREDAI-YDALLXLXSA-N
XLogP2.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171174419) is (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is Cl.OCCC[C@@H](c1c(F)ccc(Br)c1F)N1CCNCC1.
What is the InChIKey of (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is LRRGMSQEQREDAI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19BrF2N2O.ClH/c15-10-3-4-11(16)13(14(10)17)12(2-1-9-20)19-7-5-18-6-8-19;/h3-4,12,18,20H,1-2,5-9H2;1H/t12-;/m0./s1.
What are the key properties of (4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 385.68 g/mol, XLogP of 2.87, 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-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171174419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).