2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol

C7H4Cl5NO — CID 141186331

IUPAC2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol
SMILESNC(Cl)c1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl5NO/c8-2-1(7(12)13)6(14)5(11)4(10)3(2)9/h7,14H,13H2
InChIKeyULFGXKCNUSLTQV-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.20
Rot. Bonds1

About 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol

2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol (PubChem CID 141186331) has the molecular formula C7H4Cl5NO and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol.

Molecular Properties

Compound Name2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol
PubChem CID141186331
Molecular FormulaC7H4Cl5NO
Molecular Weight295.38 g/mol
Exact Mass292.87
IUPAC Name2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol
SMILESNC(Cl)c1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl5NO/c8-2-1(7(12)13)6(14)5(11)4(10)3(2)9/h7,14H,13H2
InChIKeyULFGXKCNUSLTQV-UHFFFAOYSA-N
XLogP4.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol?
The IUPAC name of 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol (CID 141186331) is 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol.
What is the SMILES notation for 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol?
The canonical SMILES for 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol is NC(Cl)c1c(O)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol?
The InChIKey is ULFGXKCNUSLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl5NO/c8-2-1(7(12)13)6(14)5(11)4(10)3(2)9/h7,14H,13H2.
What are the key properties of 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol?
2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol has a molecular weight of 295.38 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol is sourced from PubChem (CID 141186331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).