2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine

C15H21BrFNS — CID 80627803

IUPAC2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Br)C1CCCCS1
InChIInChI=1S/C15H21BrFNS/c1-2-18-14(15-5-3-4-8-19-15)10-11-9-12(17)6-7-13(11)16/h6-7,9,14-15,18H,2-5,8,10H2,1H3
InChIKeyXICIIDQMEQGYLS-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.39
Rot. Bonds5

About 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine

2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine (PubChem CID 80627803) has the molecular formula C15H21BrFNS and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
PubChem CID80627803
Molecular FormulaC15H21BrFNS
Molecular Weight346.31 g/mol
Exact Mass345.06
IUPAC Name2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Br)C1CCCCS1
InChIInChI=1S/C15H21BrFNS/c1-2-18-14(15-5-3-4-8-19-15)10-11-9-12(17)6-7-13(11)16/h6-7,9,14-15,18H,2-5,8,10H2,1H3
InChIKeyXICIIDQMEQGYLS-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-2-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843516
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 80626521
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
N-ethyl-2-(2-methylphenyl)-1-(thian-2-yl)ethanamine
CID 80627155
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288
2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 113471301
N-ethyl-2-(2-methylphenyl)-1-(thiolan-2-yl)ethanamine
CID 80622154
2-(2-bromo-5-fluorophenyl)-1-cycloheptyl-N-methylethanamine
CID 65398871
N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 80626497
2-(2-bromo-4-fluorophenyl)-1-(thian-2-yl)ethanamine
CID 80626889

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine (CID 80627803) is 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine is CCNC(Cc1cc(F)ccc1Br)C1CCCCS1.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine?
The InChIKey is XICIIDQMEQGYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS/c1-2-18-14(15-5-3-4-8-19-15)10-11-9-12(17)6-7-13(11)16/h6-7,9,14-15,18H,2-5,8,10H2,1H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine?
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine has a molecular weight of 346.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80627803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).