2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol

C12H9ClF3N3O — CID 28847177

IUPAC2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol
SMILESNc1ncc(C(F)(F)F)cc1Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H9ClF3N3O/c13-7-1-2-10(20)8(4-7)19-9-3-6(12(14,15)16)5-18-11(9)17/h1-5,19-20H,(H2,17,18)
InChIKeyKWCNPPDZGUHBMC-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.79
Rot. Bonds2

About 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol

2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol (PubChem CID 28847177) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol.

Molecular Properties

Compound Name2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol
PubChem CID28847177
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol
SMILESNc1ncc(C(F)(F)F)cc1Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H9ClF3N3O/c13-7-1-2-10(20)8(4-7)19-9-3-6(12(14,15)16)5-18-11(9)17/h1-5,19-20H,(H2,17,18)
InChIKeyKWCNPPDZGUHBMC-UHFFFAOYSA-N
XLogP3.79
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol?
The IUPAC name of 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol (CID 28847177) is 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol.
What is the SMILES notation for 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol?
The canonical SMILES for 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol is Nc1ncc(C(F)(F)F)cc1Nc1cc(Cl)ccc1O.
What is the InChIKey of 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol?
The InChIKey is KWCNPPDZGUHBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-7-1-2-10(20)8(4-7)19-9-3-6(12(14,15)16)5-18-11(9)17/h1-5,19-20H,(H2,17,18).
What are the key properties of 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol?
2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol has a molecular weight of 303.67 g/mol, XLogP of 3.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol is sourced from PubChem (CID 28847177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).