2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol

C12H9BrClFN2O — CID 114051995

IUPAC2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1cc(Br)cnc1Cl
InChIInChI=1S/C12H9BrClFN2O/c13-8-4-10(12(14)17-6-8)16-5-7-3-9(15)1-2-11(7)18/h1-4,6,16,18H,5H2
InChIKeyNJWGMSSBZMYOOD-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.95
Rot. Bonds3

About 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol

2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol (PubChem CID 114051995) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol
PubChem CID114051995
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1cc(Br)cnc1Cl
InChIInChI=1S/C12H9BrClFN2O/c13-8-4-10(12(14)17-6-8)16-5-7-3-9(15)1-2-11(7)18/h1-4,6,16,18H,5H2
InChIKeyNJWGMSSBZMYOOD-UHFFFAOYSA-N
XLogP3.95
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-3-amine
CID 114051986
5-bromo-2-chloro-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-3-amine
CID 114064009
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol
CID 114050301
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]quinolin-8-amine
CID 102616013
5-bromo-2-chloro-N-(4-fluorophenoxy)pyridin-3-amine
CID 143829728
5-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-chloropyridin-3-amine
CID 114052008
5-bromo-2-chloro-N-ethylpyridin-3-amine
CID 59619948
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 107694382
N-(5-bromo-2-chloro-3-pyridinyl)hydroxylamine
CID 88929261

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol (CID 114051995) is 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1cc(Br)cnc1Cl.
What is the InChIKey of 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol?
The InChIKey is NJWGMSSBZMYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c13-8-4-10(12(14)17-6-8)16-5-7-3-9(15)1-2-11(7)18/h1-4,6,16,18H,5H2.
What are the key properties of 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol?
2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol has a molecular weight of 331.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 114051995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).