2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol

C13H9Br2F3N2O — CID 107741004

IUPAC2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1c(Br)cc(CNc2ccc(C(F)(F)F)nc2)cc1Br
InChIInChI=1S/C13H9Br2F3N2O/c14-9-3-7(4-10(15)12(9)21)5-19-8-1-2-11(20-6-8)13(16,17)18/h1-4,6,19,21H,5H2
InChIKeyKAZWWHJUPFUNNL-UHFFFAOYSA-N
MW426.03 g/mol
LogP4.94
Rot. Bonds3

About 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol

2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 107741004) has the molecular formula C13H9Br2F3N2O and a molecular weight of 426.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
PubChem CID107741004
Molecular FormulaC13H9Br2F3N2O
Molecular Weight426.03 g/mol
Exact Mass423.90
IUPAC Name2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1c(Br)cc(CNc2ccc(C(F)(F)F)nc2)cc1Br
InChIInChI=1S/C13H9Br2F3N2O/c14-9-3-7(4-10(15)12(9)21)5-19-8-1-2-11(20-6-8)13(16,17)18/h1-4,6,19,21H,5H2
InChIKeyKAZWWHJUPFUNNL-UHFFFAOYSA-N
XLogP4.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.03
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol (CID 107741004) is 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol is Oc1c(Br)cc(CNc2ccc(C(F)(F)F)nc2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is KAZWWHJUPFUNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F3N2O/c14-9-3-7(4-10(15)12(9)21)5-19-8-1-2-11(20-6-8)13(16,17)18/h1-4,6,19,21H,5H2.
What are the key properties of 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 426.03 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 107741004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).