1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine

C12H10Cl2FNS — CID 65100095

IUPAC1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine
SMILESCC(N)(c1ccsc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FNS/c1-12(16,7-2-3-17-6-7)8-4-11(15)10(14)5-9(8)13/h2-6H,16H2,1H3
InChIKeyUEGFPBSOXFVYHV-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.42
Rot. Bonds2

About 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine

1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine (PubChem CID 65100095) has the molecular formula C12H10Cl2FNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine
PubChem CID65100095
Molecular FormulaC12H10Cl2FNS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine
SMILESCC(N)(c1ccsc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FNS/c1-12(16,7-2-3-17-6-7)8-4-11(15)10(14)5-9(8)13/h2-6H,16H2,1H3
InChIKeyUEGFPBSOXFVYHV-UHFFFAOYSA-N
XLogP4.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine (CID 65100095) is 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine is CC(N)(c1ccsc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine?
The InChIKey is UEGFPBSOXFVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNS/c1-12(16,7-2-3-17-6-7)8-4-11(15)10(14)5-9(8)13/h2-6H,16H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine?
1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine has a molecular weight of 290.19 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-1-thiophen-3-ylethanamine is sourced from PubChem (CID 65100095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).