2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine

C16H16BrF2NS — CID 66144476

IUPAC2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine
SMILESCCNC(CSc1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-2-20-15(11-7-8-13(18)14(19)9-11)10-21-16-6-4-3-5-12(16)17/h3-9,15,20H,2,10H2,1H3
InChIKeyZTSXXEJHJXWRHO-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.17
Rot. Bonds6

About 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine

2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine (PubChem CID 66144476) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine
PubChem CID66144476
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine
SMILESCCNC(CSc1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-2-20-15(11-7-8-13(18)14(19)9-11)10-21-16-6-4-3-5-12(16)17/h3-9,15,20H,2,10H2,1H3
InChIKeyZTSXXEJHJXWRHO-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-ethylethanamine
CID 66143696
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-fluorophenyl)sulfanylethanamine
CID 107560383
N-[(2-bromophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491377
2-(2-bromophenyl)sulfanyl-1-(4-bromothiophen-3-yl)-N-ethylethanamine
CID 79601725
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-fluorophenyl)sulfanylethanamine
CID 106645738
1-(4-bromo-3-fluorophenyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 115787521
N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
CID 64614752
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-ethylethanamine
CID 106653493
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)sulfanyl-N-ethylethanamine
CID 107560401
1-(2-bromophenyl)sulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614328
1-(3,4-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 79574237
1-(3,5-difluorophenyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine
CID 66098648

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine (CID 66144476) is 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine is CCNC(CSc1ccccc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine?
The InChIKey is ZTSXXEJHJXWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-2-20-15(11-7-8-13(18)14(19)9-11)10-21-16-6-4-3-5-12(16)17/h3-9,15,20H,2,10H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine?
2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine has a molecular weight of 372.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine is sourced from PubChem (CID 66144476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).