[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine

C11H7Cl4NO — CID 106888558

IUPAC[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine
SMILESNCc1occc1-c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C11H7Cl4NO/c12-6-3-7(13)11(15)9(10(6)14)5-1-2-17-8(5)4-16/h1-3H,4,16H2
InChIKeyWRELNIKBVJWXFE-UHFFFAOYSA-N
MW311.00 g/mol
LogP5.02
Rot. Bonds2

About [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine

[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine (PubChem CID 106888558) has the molecular formula C11H7Cl4NO and a molecular weight of 311.00 g/mol. Its IUPAC name is [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine
PubChem CID106888558
Molecular FormulaC11H7Cl4NO
Molecular Weight311.00 g/mol
Exact Mass308.93
IUPAC Name[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine
SMILESNCc1occc1-c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C11H7Cl4NO/c12-6-3-7(13)11(15)9(10(6)14)5-1-2-17-8(5)4-16/h1-3H,4,16H2
InChIKeyWRELNIKBVJWXFE-UHFFFAOYSA-N
XLogP5.02
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.00
LogP ≤ 55.02
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 [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine?
The IUPAC name of [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine (CID 106888558) is [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine.
What is the SMILES notation for [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine?
The canonical SMILES for [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine is NCc1occc1-c1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine?
The InChIKey is WRELNIKBVJWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl4NO/c12-6-3-7(13)11(15)9(10(6)14)5-1-2-17-8(5)4-16/h1-3H,4,16H2.
What are the key properties of [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine?
[3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine has a molecular weight of 311.00 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,5,6-tetrachlorophenyl)furan-2-yl]methanamine is sourced from PubChem (CID 106888558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).