2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine

C16H15BrFNS2 — CID 115818726

IUPAC2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)c1cc2sccc2s1
InChIInChI=1S/C16H15BrFNS2/c1-2-19-13(8-10-3-4-12(18)11(17)7-10)15-9-16-14(21-15)5-6-20-16/h3-7,9,13,19H,2,8H2,1H3
InChIKeyWMSHNTMJSCYZKL-UHFFFAOYSA-N
MW384.34 g/mol
LogP5.76
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine

2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine (PubChem CID 115818726) has the molecular formula C16H15BrFNS2 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine
PubChem CID115818726
Molecular FormulaC16H15BrFNS2
Molecular Weight384.34 g/mol
Exact Mass382.98
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)c1cc2sccc2s1
InChIInChI=1S/C16H15BrFNS2/c1-2-19-13(8-10-3-4-12(18)11(17)7-10)15-9-16-14(21-15)5-6-20-16/h3-7,9,13,19H,2,8H2,1H3
InChIKeyWMSHNTMJSCYZKL-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614
N-ethyl-2-(3-methoxyphenyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80738448
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115840517
2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 107968020
2-(3-bromo-4-fluorophenyl)-1-(3,5-dichlorophenyl)-N-ethylethanamine
CID 115818713
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
2-(3-bromo-4-fluorophenyl)-1-(5-bromofuran-2-yl)-N-ethylethanamine
CID 115818887
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-methylsulfanylphenyl)ethanamine
CID 115818820
2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 115818809
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-propylthiadiazol-5-yl)ethanamine
CID 105111357
N-ethyl-2-(5-methyl-2-pyridinyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80745597
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 103043163

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine (CID 115818726) is 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine is CCNC(Cc1ccc(F)c(Br)c1)c1cc2sccc2s1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The InChIKey is WMSHNTMJSCYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNS2/c1-2-19-13(8-10-3-4-12(18)11(17)7-10)15-9-16-14(21-15)5-6-20-16/h3-7,9,13,19H,2,8H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine has a molecular weight of 384.34 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine is sourced from PubChem (CID 115818726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).