7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid

C17H15F3N2O3 — CID 162357625

IUPAC7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid
SMILESCC1(C)CCc2c1nnc(Oc1cccc(C(F)(F)F)c1)c2C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-16(2)7-6-11-12(15(23)24)14(22-21-13(11)16)25-10-5-3-4-9(8-10)17(18,19)20/h3-5,8H,6-7H2,1-2H3,(H,23,24)
InChIKeyKBNQEJZFOYXBHR-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.21
Rot. Bonds3

About 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid

7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid (PubChem CID 162357625) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid
PubChem CID162357625
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid
SMILESCC1(C)CCc2c1nnc(Oc1cccc(C(F)(F)F)c1)c2C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-16(2)7-6-11-12(15(23)24)14(22-21-13(11)16)25-10-5-3-4-9(8-10)17(18,19)20/h3-5,8H,6-7H2,1-2H3,(H,23,24)
InChIKeyKBNQEJZFOYXBHR-UHFFFAOYSA-N
XLogP4.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid?
The IUPAC name of 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid (CID 162357625) is 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid is CC1(C)CCc2c1nnc(Oc1cccc(C(F)(F)F)c1)c2C(=O)O.
What is the InChIKey of 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid?
The InChIKey is KBNQEJZFOYXBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-16(2)7-6-11-12(15(23)24)14(22-21-13(11)16)25-10-5-3-4-9(8-10)17(18,19)20/h3-5,8H,6-7H2,1-2H3,(H,23,24).
What are the key properties of 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid?
7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid has a molecular weight of 352.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-[3-(trifluoromethyl)phenoxy]-5,6-dihydrocyclopenta[c]pyridazine-4-carboxylic acid is sourced from PubChem (CID 162357625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).