[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine

C13H9Cl4N — CID 104729116

IUPAC[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine
SMILESNCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl4N/c14-8-4-11(16)13(12(17)5-8)9-2-1-7(6-18)3-10(9)15/h1-5H,6,18H2
InChIKeyLZJUOIZVWRAMJH-UHFFFAOYSA-N
MW321.03 g/mol
LogP5.43
Rot. Bonds2

About [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine

[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine (PubChem CID 104729116) has the molecular formula C13H9Cl4N and a molecular weight of 321.03 g/mol. Its IUPAC name is [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine
PubChem CID104729116
Molecular FormulaC13H9Cl4N
Molecular Weight321.03 g/mol
Exact Mass318.95
IUPAC Name[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine
SMILESNCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl4N/c14-8-4-11(16)13(12(17)5-8)9-2-1-7(6-18)3-10(9)15/h1-5H,6,18H2
InChIKeyLZJUOIZVWRAMJH-UHFFFAOYSA-N
XLogP5.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine?
The IUPAC name of [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine (CID 104729116) is [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine?
The canonical SMILES for [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine is NCc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine?
The InChIKey is LZJUOIZVWRAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4N/c14-8-4-11(16)13(12(17)5-8)9-2-1-7(6-18)3-10(9)15/h1-5H,6,18H2.
What are the key properties of [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine?
[3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine has a molecular weight of 321.03 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2,4,6-trichlorophenyl)phenyl]methanamine is sourced from PubChem (CID 104729116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).