1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C10H12BrClF3NS — CID 80531419

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H12BrClF3NS/c1-2-16-7(3-4-10(13,14)15)8-5-6(12)9(11)17-8/h5,7,16H,2-4H2,1H3
InChIKeyZWUZMYALNYHZFK-UHFFFAOYSA-N
MW350.63 g/mol
LogP5.16
Rot. Bonds5

About 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 80531419) has the molecular formula C10H12BrClF3NS and a molecular weight of 350.63 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID80531419
Molecular FormulaC10H12BrClF3NS
Molecular Weight350.63 g/mol
Exact Mass348.95
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H12BrClF3NS/c1-2-16-7(3-4-10(13,14)15)8-5-6(12)9(11)17-8/h5,7,16H,2-4H2,1H3
InChIKeyZWUZMYALNYHZFK-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.63
LogP ≤ 55.16
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-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 80531419) is 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is ZWUZMYALNYHZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClF3NS/c1-2-16-7(3-4-10(13,14)15)8-5-6(12)9(11)17-8/h5,7,16H,2-4H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 350.63 g/mol, XLogP of 5.16, 5 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)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 80531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).