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

C12H13BrF4N2 — CID 171290317

IUPAC1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H13BrF4N2/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19/h1-2,11-12,18H,3-6H2/t11-/m0/s1
InChIKeyGNDBDOBVOMCABV-NSHDSACASA-N
MW341.15 g/mol
LogP2.94
Rot. Bonds3

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

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine (PubChem CID 171290317) has the molecular formula C12H13BrF4N2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
PubChem CID171290317
Molecular FormulaC12H13BrF4N2
Molecular Weight341.15 g/mol
Exact Mass340.02
IUPAC Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H13BrF4N2/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19/h1-2,11-12,18H,3-6H2/t11-/m0/s1
InChIKeyGNDBDOBVOMCABV-NSHDSACASA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine (CID 171290317) is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine is Fc1ccc(Br)c(F)c1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine?
The InChIKey is GNDBDOBVOMCABV-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrF4N2/c13-7-1-2-8(14)9(10(7)15)11(12(16)17)19-5-3-18-4-6-19/h1-2,11-12,18H,3-6H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine?
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine has a molecular weight of 341.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171290317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).