4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine

C11H12Cl3NO — CID 83048923

IUPAC4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1N
InChIInChI=1S/C11H12Cl3NO/c1-2-3-7-10(15)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10H,2-3,15H2,1H3
InChIKeyRCMBEDSTYGQYGY-UHFFFAOYSA-N
MW280.58 g/mol
LogP4.21
Rot. Bonds2

About 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine

4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 83048923) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID83048923
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1N
InChIInChI=1S/C11H12Cl3NO/c1-2-3-7-10(15)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10H,2-3,15H2,1H3
InChIKeyRCMBEDSTYGQYGY-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 54.21
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 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine (CID 83048923) is 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine is CCCC1Oc2c(Cl)cc(Cl)c(Cl)c2C1N.
What is the InChIKey of 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is RCMBEDSTYGQYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-2-3-7-10(15)8-9(14)5(12)4-6(13)11(8)16-7/h4,7,10H,2-3,15H2,1H3.
What are the key properties of 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 280.58 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-2-propyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 83048923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).