2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C12H16BrClF3N3S — CID 102838297

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(c1cc(Br)c(Cl)s1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16BrClF3N3S/c13-8-5-10(21-11(8)14)9(6-18)20-3-1-19(2-4-20)7-12(15,16)17/h5,9H,1-4,6-7,18H2
InChIKeyBHGHBJTYNSEXFO-UHFFFAOYSA-N
MW406.70 g/mol
LogP3.34
Rot. Bonds4

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 102838297) has the molecular formula C12H16BrClF3N3S and a molecular weight of 406.70 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID102838297
Molecular FormulaC12H16BrClF3N3S
Molecular Weight406.70 g/mol
Exact Mass404.99
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESNCC(c1cc(Br)c(Cl)s1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16BrClF3N3S/c13-8-5-10(21-11(8)14)9(6-18)20-3-1-19(2-4-20)7-12(15,16)17/h5,9H,1-4,6-7,18H2
InChIKeyBHGHBJTYNSEXFO-UHFFFAOYSA-N
XLogP3.34
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 102838297) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is NCC(c1cc(Br)c(Cl)s1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is BHGHBJTYNSEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClF3N3S/c13-8-5-10(21-11(8)14)9(6-18)20-3-1-19(2-4-20)7-12(15,16)17/h5,9H,1-4,6-7,18H2.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 406.70 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 102838297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).