(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride

C9H9Cl4NO — CID 138399159

IUPAC(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride
SMILESCl.NCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1
InChIInChI=1S/C9H8Cl3NO.ClH/c10-6-2-7(11)9-5(8(6)12)1-4(3-13)14-9;/h2,4H,1,3,13H2;1H
InChIKeyJJRYDBCZRWOMKF-UHFFFAOYSA-N
MW288.99 g/mol
LogP3.33
Rot. Bonds1

About (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride

(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride (PubChem CID 138399159) has the molecular formula C9H9Cl4NO and a molecular weight of 288.99 g/mol. Its IUPAC name is (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride
PubChem CID138399159
Molecular FormulaC9H9Cl4NO
Molecular Weight288.99 g/mol
Exact Mass286.94
IUPAC Name(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride
SMILESCl.NCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1
InChIInChI=1S/C9H8Cl3NO.ClH/c10-6-2-7(11)9-5(8(6)12)1-4(3-13)14-9;/h2,4H,1,3,13H2;1H
InChIKeyJJRYDBCZRWOMKF-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.99
LogP ≤ 53.33
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-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride?
The IUPAC name of (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride (CID 138399159) is (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride.
What is the SMILES notation for (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride?
The canonical SMILES for (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride is Cl.NCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1.
What is the InChIKey of (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride?
The InChIKey is JJRYDBCZRWOMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO.ClH/c10-6-2-7(11)9-5(8(6)12)1-4(3-13)14-9;/h2,4H,1,3,13H2;1H.
What are the key properties of (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride?
(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride has a molecular weight of 288.99 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 138399159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).