1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C16H16BrF3N2OS — CID 171281050

IUPAC1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2sccc2Br)N2CCNCC2)cc1
InChIInChI=1S/C16H16BrF3N2OS/c17-13-5-10-24-15(13)14(22-8-6-21-7-9-22)11-1-3-12(4-2-11)23-16(18,19)20/h1-5,10,14,21H,6-9H2/t14-/m0/s1
InChIKeyXHXICGFHUZUCDC-AWEZNQCLSA-N
MW421.28 g/mol
LogP4.40
Rot. Bonds4

About 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171281050) has the molecular formula C16H16BrF3N2OS and a molecular weight of 421.28 g/mol. Its IUPAC name is 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171281050
Molecular FormulaC16H16BrF3N2OS
Molecular Weight421.28 g/mol
Exact Mass420.01
IUPAC Name1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2sccc2Br)N2CCNCC2)cc1
InChIInChI=1S/C16H16BrF3N2OS/c17-13-5-10-24-15(13)14(22-8-6-21-7-9-22)11-1-3-12(4-2-11)23-16(18,19)20/h1-5,10,14,21H,6-9H2/t14-/m0/s1
InChIKeyXHXICGFHUZUCDC-AWEZNQCLSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171297781
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-thiophen-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171180039
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171281050) is 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@@H](c2sccc2Br)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is XHXICGFHUZUCDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16BrF3N2OS/c17-13-5-10-24-15(13)14(22-8-6-21-7-9-22)11-1-3-12(4-2-11)23-16(18,19)20/h1-5,10,14,21H,6-9H2/t14-/m0/s1.
What are the key properties of 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 421.28 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171281050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).