1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine

C12H16BrF3N2S — CID 171303536

IUPAC1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)9(3-4-12(14,15)16)18-7-5-17-6-8-18/h1-2,9,17H,3-8H2/t9-/m1/s1
InChIKeyFCIITWSISVGWPV-SECBINFHSA-N
MW357.24 g/mol
LogP3.80
Rot. Bonds4

About 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171303536) has the molecular formula C12H16BrF3N2S and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171303536
Molecular FormulaC12H16BrF3N2S
Molecular Weight357.24 g/mol
Exact Mass356.02
IUPAC Name1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)9(3-4-12(14,15)16)18-7-5-17-6-8-18/h1-2,9,17H,3-8H2/t9-/m1/s1
InChIKeyFCIITWSISVGWPV-SECBINFHSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-Bromothiophen-2-yl)methyl]piperazine
CID 2455007
2-Bromo-6-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447171
1-[(5-Bromothiophen-2-yl)methyl]-4-ethylpiperazine
CID 763267
2-(4,4-Difluoropiperidin-1-yl)-2-(5-methylthiophen-2-yl)ethanamine
CID 58227986
1-[(4-Bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
CID 70803730
N-[(5-bromothiophen-2-yl)methyl]-1-[2-(7-fluoro-5H-1,5-naphthyridin-1-yl)ethyl]piperidin-4-amine
CID 87553160
2-(5-Fluorothiophen-2-yl)piperazine
CID 118016917
1-[(4-Bromo-5-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine;ethane
CID 143819366
1-[(5-Bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperazine
CID 3322766
1-[(5-Bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3411772
1-[(5-Bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperazine
CID 3976059
1-[(5-Bromothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine
CID 4331778

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine (CID 171303536) is 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@H](c1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is FCIITWSISVGWPV-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrF3N2S/c13-11-2-1-10(19-11)9(3-4-12(14,15)16)18-7-5-17-6-8-18/h1-2,9,17H,3-8H2/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 357.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171303536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).