1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol

C11H14F3N3O — CID 112737728

IUPAC1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol
SMILESOC1(C(F)(F)F)CCCN(c2cccnn2)CC1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)10(18)4-2-7-17(8-5-10)9-3-1-6-15-16-9/h1,3,6,18H,2,4-5,7-8H2
InChIKeyVQJOUZBSQGSHLJ-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.76
Rot. Bonds1

About 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol

1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol (PubChem CID 112737728) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol
PubChem CID112737728
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol
SMILESOC1(C(F)(F)F)CCCN(c2cccnn2)CC1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)10(18)4-2-7-17(8-5-10)9-3-1-6-15-16-9/h1,3,6,18H,2,4-5,7-8H2
InChIKeyVQJOUZBSQGSHLJ-UHFFFAOYSA-N
XLogP1.76
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol (CID 112737728) is 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol is OC1(C(F)(F)F)CCCN(c2cccnn2)CC1.
What is the InChIKey of 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is VQJOUZBSQGSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)10(18)4-2-7-17(8-5-10)9-3-1-6-15-16-9/h1,3,6,18H,2,4-5,7-8H2.
What are the key properties of 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol?
1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 261.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-3-yl-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 112737728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).