2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

C16H23BrFNS2 — CID 115387938

IUPAC2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Br)C1SCCSC1CC
InChIInChI=1S/C16H23BrFNS2/c1-3-15-16(21-8-7-20-15)14(19-4-2)10-11-9-12(18)5-6-13(11)17/h5-6,9,14-16,19H,3-4,7-8,10H2,1-2H3
InChIKeyBZSNCQIWSJEFIV-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.74
Rot. Bonds6

About 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115387938) has the molecular formula C16H23BrFNS2 and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
PubChem CID115387938
Molecular FormulaC16H23BrFNS2
Molecular Weight392.40 g/mol
Exact Mass391.04
IUPAC Name2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1Br)C1SCCSC1CC
InChIInChI=1S/C16H23BrFNS2/c1-3-15-16(21-8-7-20-15)14(19-4-2)10-11-9-12(18)5-6-13(11)17/h5-6,9,14-16,19H,3-4,7-8,10H2,1-2H3
InChIKeyBZSNCQIWSJEFIV-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
CID 80627803
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387941
1-(7-bicyclo[4.1.0]heptanyl)-2-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843516
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanamine
CID 113299739
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
3-[2-(ethylamino)-2-(3-ethyl-1,4-dithian-2-yl)ethyl]pyridin-2-amine
CID 115387989
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388091
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388120
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (CID 115387938) is 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is CCNC(Cc1cc(F)ccc1Br)C1SCCSC1CC.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is BZSNCQIWSJEFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNS2/c1-3-15-16(21-8-7-20-15)14(19-4-2)10-11-9-12(18)5-6-13(11)17/h5-6,9,14-16,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 392.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115387938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).