[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol

C13H11Cl3N2O — CID 114156926

IUPAC[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H11Cl3N2O/c14-10-5-11(15)13(18-12(10)16)17-6-8-1-3-9(7-19)4-2-8/h1-5,19H,6-7H2,(H,17,18)
InChIKeyBHYQJRVHDDBACR-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.15
Rot. Bonds4

About [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol

[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol (PubChem CID 114156926) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol
PubChem CID114156926
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H11Cl3N2O/c14-10-5-11(15)13(18-12(10)16)17-6-8-1-3-9(7-19)4-2-8/h1-5,19H,6-7H2,(H,17,18)
InChIKeyBHYQJRVHDDBACR-UHFFFAOYSA-N
XLogP4.15
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol (CID 114156926) is [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol is OCc1ccc(CNc2nc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol?
The InChIKey is BHYQJRVHDDBACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c14-10-5-11(15)13(18-12(10)16)17-6-8-1-3-9(7-19)4-2-8/h1-5,19H,6-7H2,(H,17,18).
What are the key properties of [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol?
[4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol has a molecular weight of 317.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5,6-trichloro-2-pyridinyl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 114156926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).