1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine

C13H12BrClFNS — CID 79595107

IUPAC1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Cl)c1cscc1Br
InChIInChI=1S/C13H12BrClFNS/c1-17-13(10-6-18-7-11(10)14)4-8-2-3-9(16)5-12(8)15/h2-3,5-7,13,17H,4H2,1H3
InChIKeyQYWCXLQSFOTENX-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.81
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine

1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine (PubChem CID 79595107) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
PubChem CID79595107
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC Name1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Cl)c1cscc1Br
InChIInChI=1S/C13H12BrClFNS/c1-17-13(10-6-18-7-11(10)14)4-8-2-3-9(16)5-12(8)15/h2-3,5-7,13,17H,4H2,1H3
InChIKeyQYWCXLQSFOTENX-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-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 107992572
1-(4-bromo-2-fluorophenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 114906319
1-(3-bromo-4-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 115840570
2-(2-chloro-4-fluorophenyl)-1-(2,3-difluorophenyl)-N-methylethanamine
CID 63987777
2-(2-bromophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 63420196
1-(3-bromo-5-methylphenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 115840406
2-(2-bromo-5-fluorophenyl)-1-(2,5-dichlorophenyl)-N-methylethanamine
CID 115843490
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
2-(2-chloro-4-fluorophenyl)-N-methyl-1-(3-methylfuran-2-yl)ethanamine
CID 104804658
1-(2-bromo-4-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 107995550
2-(2-bromo-5-fluorophenyl)-1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64714177
2-(2-chloro-4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 63033863

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine (CID 79595107) is 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)cc1Cl)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
The InChIKey is QYWCXLQSFOTENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-17-13(10-6-18-7-11(10)14)4-8-2-3-9(16)5-12(8)15/h2-3,5-7,13,17H,4H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine?
1-(4-bromothiophen-3-yl)-2-(2-chloro-4-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-(4-bromothiophen-3-yl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 79595107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).