(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C15H21BrF2N2O — CID 171180396

IUPAC(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C15H21BrF2N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)13-11(17)7-10(16)8-12(13)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1
InChIKeyGYJWVENDMDHGNU-CQSZACIVSA-N
MW363.25 g/mol
LogP2.69
Rot. Bonds4

About (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171180396) has the molecular formula C15H21BrF2N2O and a molecular weight of 363.25 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171180396
Molecular FormulaC15H21BrF2N2O
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Name(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C15H21BrF2N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)13-11(17)7-10(16)8-12(13)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1
InChIKeyGYJWVENDMDHGNU-CQSZACIVSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171177098
(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171181372
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
CID 171189836
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171180396) is (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.
What is the InChIKey of (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is GYJWVENDMDHGNU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21BrF2N2O/c1-15(2,9-21)14(20-5-3-19-4-6-20)13-11(17)7-10(16)8-12(13)18/h7-8,14,19,21H,3-6,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 363.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171180396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).