1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C11H14BrClF3NS — CID 80531954

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H14BrClF3NS/c1-2-5-17-8(3-4-11(14,15)16)9-6-7(13)10(12)18-9/h6,8,17H,2-5H2,1H3
InChIKeyVRWHDSDFQWVGBV-UHFFFAOYSA-N
MW364.66 g/mol
LogP5.55
Rot. Bonds6

About 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 80531954) has the molecular formula C11H14BrClF3NS and a molecular weight of 364.66 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID80531954
Molecular FormulaC11H14BrClF3NS
Molecular Weight364.66 g/mol
Exact Mass362.97
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H14BrClF3NS/c1-2-5-17-8(3-4-11(14,15)16)9-6-7(13)10(12)18-9/h6,8,17H,2-5H2,1H3
InChIKeyVRWHDSDFQWVGBV-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 55.55
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)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 80531954) is 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is VRWHDSDFQWVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClF3NS/c1-2-5-17-8(3-4-11(14,15)16)9-6-7(13)10(12)18-9/h6,8,17H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 364.66 g/mol, XLogP of 5.55, 6 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)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 80531954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).