2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine

C13H11Br2ClFNS — CID 43486905

IUPAC2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClFNS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyGAXAYKRUSFDJGT-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.57
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine

2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine (PubChem CID 43486905) has the molecular formula C13H11Br2ClFNS and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
PubChem CID43486905
Molecular FormulaC13H11Br2ClFNS
Molecular Weight427.56 g/mol
Exact Mass424.87
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClFNS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyGAXAYKRUSFDJGT-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 107968086
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethanamine
CID 43345053
1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 107476331
[1-(2,5-dibromothiophen-3-yl)-2-(2,6-difluorophenyl)ethyl]hydrazine
CID 107970668
1-(2-bromo-3-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830097
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733
2-(2-chloro-6-fluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 61079857
1-(2-chloro-4,5-difluorophenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 107476197
2-(2-chloro-6-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 43486472
1-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63417950
2-(2-chloro-6-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503364
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 107968090

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine (CID 43486905) is 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine is CNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine?
The InChIKey is GAXAYKRUSFDJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClFNS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine?
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine has a molecular weight of 427.56 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 43486905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).