1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine

C13H16BrF3N2 — CID 171165155

IUPAC1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2/c14-9-7-10(16)13(11(17)8-9)12(1-2-15)19-5-3-18-4-6-19/h7-8,12,18H,1-6H2/t12-/m0/s1
InChIKeyCJCUYPXDFZNHFB-LBPRGKRZSA-N
MW337.18 g/mol
LogP3.03
Rot. Bonds4

About 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine

1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine (PubChem CID 171165155) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
PubChem CID171165155
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2/c14-9-7-10(16)13(11(17)8-9)12(1-2-15)19-5-3-18-4-6-19/h7-8,12,18H,1-6H2/t12-/m0/s1
InChIKeyCJCUYPXDFZNHFB-LBPRGKRZSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171163112
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306116
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
CID 171164693
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine (CID 171165155) is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine is FCC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine?
The InChIKey is CJCUYPXDFZNHFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-9-7-10(16)13(11(17)8-9)12(1-2-15)19-5-3-18-4-6-19/h7-8,12,18H,1-6H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine?
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine has a molecular weight of 337.18 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine is sourced from PubChem (CID 171165155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).