2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C19H20BrFN2OS — CID 112776904

IUPAC2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2OS/c20-16-3-1-2-15(12-16)13-25-14-19(24)23-10-8-22(9-11-23)18-6-4-17(21)5-7-18/h1-7,12H,8-11,13-14H2
InChIKeyHDLGCHQBRYVQHK-UHFFFAOYSA-N
MW423.35 g/mol
LogP4.17
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 112776904) has the molecular formula C19H20BrFN2OS and a molecular weight of 423.35 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID112776904
Molecular FormulaC19H20BrFN2OS
Molecular Weight423.35 g/mol
Exact Mass422.05
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2OS/c20-16-3-1-2-15(12-16)13-25-14-19(24)23-10-8-22(9-11-23)18-6-4-17(21)5-7-18/h1-7,12H,8-11,13-14H2
InChIKeyHDLGCHQBRYVQHK-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802
2-(3-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 113076678
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31228874
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
CID 4086403
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 112776904) is 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HDLGCHQBRYVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2OS/c20-16-3-1-2-15(12-16)13-25-14-19(24)23-10-8-22(9-11-23)18-6-4-17(21)5-7-18/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 423.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112776904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).