1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine

C10H13BrF2N2S — CID 131429782

IUPAC1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
SMILESFC(F)[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C10H13BrF2N2S/c11-7-5-8(16-6-7)9(10(12)13)15-3-1-14-2-4-15/h5-6,9-10,14H,1-4H2/t9-/m1/s1
InChIKeyYUNJTFXKJJIXES-SECBINFHSA-N
MW311.19 g/mol
LogP2.72
Rot. Bonds3

About 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine

1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine (PubChem CID 131429782) has the molecular formula C10H13BrF2N2S and a molecular weight of 311.19 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
PubChem CID131429782
Molecular FormulaC10H13BrF2N2S
Molecular Weight311.19 g/mol
Exact Mass310.00
IUPAC Name1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
SMILESFC(F)[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C10H13BrF2N2S/c11-7-5-8(16-6-7)9(10(12)13)15-3-1-14-2-4-15/h5-6,9-10,14H,1-4H2/t9-/m1/s1
InChIKeyYUNJTFXKJJIXES-SECBINFHSA-N
XLogP2.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(5-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
CID 131553593
1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295338
1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
1-[(1R)-1-(3-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
CID 131424917
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
CID 171272792
1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302329
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1R)-2,2-difluoro-1-thiophen-3-ylethyl]piperazine;dihydrochloride
CID 171280730
1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171272791

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine (CID 131429782) is 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine is FC(F)[C@@H](c1cc(Br)cs1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine?
The InChIKey is YUNJTFXKJJIXES-SECBINFHSA-N. The full InChI is InChI=1S/C10H13BrF2N2S/c11-7-5-8(16-6-7)9(10(12)13)15-3-1-14-2-4-15/h5-6,9-10,14H,1-4H2/t9-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine?
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine has a molecular weight of 311.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 131429782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).