1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine

C13H12BrClFNS — CID 80531073

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-11(12-7-10(15)13(14)18-12)6-8-3-2-4-9(16)5-8/h2-5,7,11,17H,6H2,1H3
InChIKeyOERXPBPJYONMAE-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.81
Rot. Bonds4

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine (PubChem CID 80531073) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
PubChem CID80531073
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-11(12-7-10(15)13(14)18-12)6-8-3-2-4-9(16)5-8/h2-5,7,11,17H,6H2,1H3
InChIKeyOERXPBPJYONMAE-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 80531010
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)ethanol
CID 80532302
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 80531040
1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61063993
1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 80531226
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 80532976
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 115818809
1-(2,4-dibromophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 107945130
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-2-phenylethanamine
CID 102828408

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine (CID 80531073) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(F)c1)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The InChIKey is OERXPBPJYONMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-17-11(12-7-10(15)13(14)18-12)6-8-3-2-4-9(16)5-8/h2-5,7,11,17H,6H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine has a molecular weight of 348.67 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 80531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).