2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine

C11H9Cl2FN2S — CID 107572996

IUPAC2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H9Cl2FN2S/c12-7-3-6(4-8(13)11(7)14)16-5-10-9(15)1-2-17-10/h1-4,16H,5,15H2
InChIKeyVGCCWNHCXVHCEH-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.39
Rot. Bonds3

About 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine

2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine (PubChem CID 107572996) has the molecular formula C11H9Cl2FN2S and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
PubChem CID107572996
Molecular FormulaC11H9Cl2FN2S
Molecular Weight291.18 g/mol
Exact Mass289.98
IUPAC Name2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H9Cl2FN2S/c12-7-3-6(4-8(13)11(7)14)16-5-10-9(15)1-2-17-10/h1-4,16H,5,15H2
InChIKeyVGCCWNHCXVHCEH-UHFFFAOYSA-N
XLogP4.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine?
The IUPAC name of 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine (CID 107572996) is 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine.
What is the SMILES notation for 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine?
The canonical SMILES for 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine is Nc1ccsc1CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine?
The InChIKey is VGCCWNHCXVHCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2S/c12-7-3-6(4-8(13)11(7)14)16-5-10-9(15)1-2-17-10/h1-4,16H,5,15H2.
What are the key properties of 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine?
2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine has a molecular weight of 291.18 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine is sourced from PubChem (CID 107572996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).