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

C14H14BrClFNS — CID 103043049

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C14H14BrClFNS/c1-8-5-13(19-14(8)15)12(18-2)7-9-3-4-11(17)10(16)6-9/h3-6,12,18H,7H2,1-2H3
InChIKeyBIIMYVTXDOXDSW-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.11
Rot. Bonds4

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

1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine (PubChem CID 103043049) has the molecular formula C14H14BrClFNS and a molecular weight of 362.70 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
PubChem CID103043049
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C14H14BrClFNS/c1-8-5-13(19-14(8)15)12(18-2)7-9-3-4-11(17)10(16)6-9/h3-6,12,18H,7H2,1-2H3
InChIKeyBIIMYVTXDOXDSW-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine (CID 103043049) is 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine is CNC(Cc1ccc(F)c(Cl)c1)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine?
The InChIKey is BIIMYVTXDOXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-8-5-13(19-14(8)15)12(18-2)7-9-3-4-11(17)10(16)6-9/h3-6,12,18H,7H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine?
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine has a molecular weight of 362.70 g/mol, XLogP of 5.11, 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-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 103043049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).