[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine

C23H16F6N4O — CID 88926463

IUPAC[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESFC(F)(F)c1cccc(-c2cccnn2)c1.OCc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C12H9F3N2O.C11H7F3N2/c13-12(14,15)10-2-1-9(7-18)11(5-10)8-3-4-16-17-6-8;12-11(13,14)9-4-1-3-8(7-9)10-5-2-6-15-16-10/h1-6,18H,7H2;1-7H
InChIKeyADUFANKDVDEKRG-UHFFFAOYSA-N
MW478.40 g/mol
LogP5.82
Rot. Bonds3

About [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine

[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 88926463) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID88926463
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESFC(F)(F)c1cccc(-c2cccnn2)c1.OCc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C12H9F3N2O.C11H7F3N2/c13-12(14,15)10-2-1-9(7-18)11(5-10)8-3-4-16-17-6-8;12-11(13,14)9-4-1-3-8(7-9)10-5-2-6-15-16-10/h1-6,18H,7H2;1-7H
InChIKeyADUFANKDVDEKRG-UHFFFAOYSA-N
XLogP5.82
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine (CID 88926463) is [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine is FC(F)(F)c1cccc(-c2cccnn2)c1.OCc1ccc(C(F)(F)F)cc1-c1ccnnc1.
What is the InChIKey of [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is ADUFANKDVDEKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O.C11H7F3N2/c13-12(14,15)10-2-1-9(7-18)11(5-10)8-3-4-16-17-6-8;12-11(13,14)9-4-1-3-8(7-9)10-5-2-6-15-16-10/h1-6,18H,7H2;1-7H.
What are the key properties of [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine?
[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 478.40 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]methanol;3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 88926463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).