1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine

C13H12Br2FNS — CID 80532976

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H12Br2FNS/c1-17-11(12-7-10(14)13(15)18-12)6-8-2-4-9(16)5-3-8/h2-5,7,11,17H,6H2,1H3
InChIKeyWACSKCYQGZWTAX-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.92
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine

1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine (PubChem CID 80532976) has the molecular formula C13H12Br2FNS and a molecular weight of 393.12 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
PubChem CID80532976
Molecular FormulaC13H12Br2FNS
Molecular Weight393.12 g/mol
Exact Mass390.90
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H12Br2FNS/c1-17-11(12-7-10(14)13(15)18-12)6-8-2-4-9(16)5-3-8/h2-5,7,11,17H,6H2,1H3
InChIKeyWACSKCYQGZWTAX-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 115818809
1-(5-fluoro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 105087174
1-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 102827313
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 80531073
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-2-phenylethanamine
CID 102828408
1-(4,5-dibromothiophen-2-yl)-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 80536178
2-(4-fluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylethanamine
CID 81122347
2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 80531040
2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine (CID 80532976) is 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine?
The InChIKey is WACSKCYQGZWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNS/c1-17-11(12-7-10(14)13(15)18-12)6-8-2-4-9(16)5-3-8/h2-5,7,11,17H,6H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine?
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine has a molecular weight of 393.12 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 80532976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).