1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine

C13H12BrClFNS — CID 102857587

IUPAC1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ccc(Br)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-10(11-5-6-12(14)18-11)7-8-3-2-4-9(15)13(8)16/h2-6,10,17H,7H2,1H3
InChIKeyYRKTVQFFNHTVLW-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.81
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine

1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine (PubChem CID 102857587) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
PubChem CID102857587
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ccc(Br)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-10(11-5-6-12(14)18-11)7-8-3-2-4-9(15)13(8)16/h2-6,10,17H,7H2,1H3
InChIKeyYRKTVQFFNHTVLW-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-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975
1-(3-bromo-4-fluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857903
2-(3-chloro-2-fluorophenyl)-N-ethyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 102867017
1-(5-bromo-3-pyridinyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857803
2-(3-chloro-2-fluorophenyl)-1-(furan-2-yl)-N-methylethanamine
CID 82806277
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(4-methylthiophen-3-yl)ethanamine
CID 102857811
2-(3-chloro-2-fluorophenyl)-1-(2-iodophenyl)-N-methylethanamine
CID 102866450
2-(3-chloro-2-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106858929
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102857645
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 102866361
2-(3-chloro-2-fluorophenyl)-1-(furan-3-yl)-N-methylethanamine
CID 82806792
[2-(3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]hydrazine
CID 102868609

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine (CID 102857587) is 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(Cl)c1F)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The InChIKey is YRKTVQFFNHTVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-17-10(11-5-6-12(14)18-11)7-8-3-2-4-9(15)13(8)16/h2-6,10,17H,7H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
1-(5-bromothiophen-2-yl)-2-(3-chloro-2-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-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 102857587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).