3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid

C11H12F3N3O2 — CID 80517046

IUPAC3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)7-2-5-17(6-3-7)9-8(10(18)19)1-4-15-16-9/h1,4,7H,2-3,5-6H2,(H,18,19)
InChIKeyKHGXDGZZFWYOJC-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.95
Rot. Bonds2

About 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid

3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid (PubChem CID 80517046) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid
PubChem CID80517046
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)7-2-5-17(6-3-7)9-8(10(18)19)1-4-15-16-9/h1,4,7H,2-3,5-6H2,(H,18,19)
InChIKeyKHGXDGZZFWYOJC-UHFFFAOYSA-N
XLogP1.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid (CID 80517046) is 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid?
The InChIKey is KHGXDGZZFWYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)7-2-5-17(6-3-7)9-8(10(18)19)1-4-15-16-9/h1,4,7H,2-3,5-6H2,(H,18,19).
What are the key properties of 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid?
3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)piperidin-1-yl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).