1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine

C13H11BrClF2NS — CID 80531040

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11BrClF2NS/c1-18-11(12-6-9(15)13(14)19-12)4-7-2-3-8(16)5-10(7)17/h2-3,5-6,11,18H,4H2,1H3
InChIKeyYCVJBHCMLQCGSB-UHFFFAOYSA-N
MW366.66 g/mol
LogP4.95
Rot. Bonds4

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine

1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine (PubChem CID 80531040) has the molecular formula C13H11BrClF2NS and a molecular weight of 366.66 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
PubChem CID80531040
Molecular FormulaC13H11BrClF2NS
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11BrClF2NS/c1-18-11(12-6-9(15)13(14)19-12)4-7-2-3-8(16)5-10(7)17/h2-3,5-6,11,18H,4H2,1H3
InChIKeyYCVJBHCMLQCGSB-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 80531073
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733
2-(4-bromo-2-fluorophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
CID 115844430
2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 115843084
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771
1-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 64560819
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 80531010
2-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 64561397
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 103214822
2-(2,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 81157269
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 80531238
1-(2,6-difluoro-3-methylphenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 82798424

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine (CID 80531040) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)cc1F)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine?
The InChIKey is YCVJBHCMLQCGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NS/c1-18-11(12-6-9(15)13(14)19-12)4-7-2-3-8(16)5-10(7)17/h2-3,5-6,11,18H,4H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine has a molecular weight of 366.66 g/mol, XLogP of 4.95, 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-(2,4-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 80531040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).