1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine

C12H14BrF3N2 — CID 171287859

IUPAC1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
SMILESFc1cc([C@@H](C(F)F)N2CCNCC2)ccc1Br
InChIInChI=1S/C12H14BrF3N2/c13-9-2-1-8(7-10(9)14)11(12(15)16)18-5-3-17-4-6-18/h1-2,7,11-12,17H,3-6H2/t11-/m0/s1
InChIKeyMTASXEAFRXTCCA-NSHDSACASA-N
MW323.16 g/mol
LogP2.80
Rot. Bonds3

About 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine

1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine (PubChem CID 171287859) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
PubChem CID171287859
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
SMILESFc1cc([C@@H](C(F)F)N2CCNCC2)ccc1Br
InChIInChI=1S/C12H14BrF3N2/c13-9-2-1-8(7-10(9)14)11(12(15)16)18-5-3-17-4-6-18/h1-2,7,11-12,17H,3-6H2/t11-/m0/s1
InChIKeyMTASXEAFRXTCCA-NSHDSACASA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-bromo-3-fluorophenyl)prop-2-enyl]piperazine
CID 171163518
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171288489
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295338

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine (CID 171287859) is 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine is Fc1cc([C@@H](C(F)F)N2CCNCC2)ccc1Br.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine?
The InChIKey is MTASXEAFRXTCCA-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-9-2-1-8(7-10(9)14)11(12(15)16)18-5-3-17-4-6-18/h1-2,7,11-12,17H,3-6H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine?
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine has a molecular weight of 323.16 g/mol, XLogP of 2.80, 3 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-3-fluorophenyl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171287859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).