2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine

C14H13BrCl2FNS — CID 107968020

IUPAC2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13BrCl2FNS/c1-2-19-12(9-7-13(16)20-14(9)17)6-8-3-4-11(18)10(15)5-8/h3-5,7,12,19H,2,6H2,1H3
InChIKeyFKHUSXRNTCMYNE-UHFFFAOYSA-N
MW397.14 g/mol
LogP5.85
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine

2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine (PubChem CID 107968020) has the molecular formula C14H13BrCl2FNS and a molecular weight of 397.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
PubChem CID107968020
Molecular FormulaC14H13BrCl2FNS
Molecular Weight397.14 g/mol
Exact Mass394.93
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13BrCl2FNS/c1-2-19-12(9-7-13(16)20-14(9)17)6-8-3-4-11(18)10(15)5-8/h3-5,7,12,19H,2,6H2,1H3
InChIKeyFKHUSXRNTCMYNE-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.14
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 107968016
2-(3-bromo-4-fluorophenyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 115818794
2-(3-bromo-4-fluorophenyl)-1-(3,5-dichlorophenyl)-N-ethylethanamine
CID 115818713
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
2-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 114022092
2-(3-bromo-4-fluorophenyl)-1-(3,5-dichloro-2-pyridinyl)-N-ethylethanamine
CID 79783679
2-(3-bromo-4-fluorophenyl)-1-(5-bromofuran-2-yl)-N-ethylethanamine
CID 115818887
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818726
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107968094
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-methylsulfanylphenyl)ethanamine
CID 115818820
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine (CID 107968020) is 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine is CCNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine?
The InChIKey is FKHUSXRNTCMYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2FNS/c1-2-19-12(9-7-13(16)20-14(9)17)6-8-3-4-11(18)10(15)5-8/h3-5,7,12,19H,2,6H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine?
2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine has a molecular weight of 397.14 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine is sourced from PubChem (CID 107968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).