1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine

C9H8Br2F5NS — CID 43493166

IUPAC1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCCNC(c1cc(Br)sc1Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8Br2F5NS/c1-2-17-6(8(12,13)9(14,15)16)4-3-5(10)18-7(4)11/h3,6,17H,2H2,1H3
InChIKeyMGSSCKUCNBDRBC-UHFFFAOYSA-N
MW417.04 g/mol
LogP5.12
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine

1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 43493166) has the molecular formula C9H8Br2F5NS and a molecular weight of 417.04 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID43493166
Molecular FormulaC9H8Br2F5NS
Molecular Weight417.04 g/mol
Exact Mass414.87
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCCNC(c1cc(Br)sc1Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8Br2F5NS/c1-2-17-6(8(12,13)9(14,15)16)4-3-5(10)18-7(4)11/h3,6,17H,2H2,1H3
InChIKeyMGSSCKUCNBDRBC-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine (CID 43493166) is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine is CCNC(c1cc(Br)sc1Br)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is MGSSCKUCNBDRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2F5NS/c1-2-17-6(8(12,13)9(14,15)16)4-3-5(10)18-7(4)11/h3,6,17H,2H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 417.04 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 43493166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).