4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

C25H27F3N2 — CID 129266832

IUPAC4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCc1ccc(C2=C3CCCCCCC3C(c3ccc(C(F)(F)F)cc3)=NN2)cc1
InChIInChI=1S/C25H27F3N2/c1-2-17-9-11-18(12-10-17)23-21-7-5-3-4-6-8-22(21)24(30-29-23)19-13-15-20(16-14-19)25(26,27)28/h9-16,22,29H,2-8H2,1H3
InChIKeyBOSKLPXEYUVIRU-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.96
Rot. Bonds3

About 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine

4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (PubChem CID 129266832) has the molecular formula C25H27F3N2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
PubChem CID129266832
Molecular FormulaC25H27F3N2
Molecular Weight412.50 g/mol
Exact Mass412.21
IUPAC Name4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine
SMILESCCc1ccc(C2=C3CCCCCCC3C(c3ccc(C(F)(F)F)cc3)=NN2)cc1
InChIInChI=1S/C25H27F3N2/c1-2-17-9-11-18(12-10-17)23-21-7-5-3-4-6-8-22(21)24(30-29-23)19-13-15-20(16-14-19)25(26,27)28/h9-16,22,29H,2-8H2,1H3
InChIKeyBOSKLPXEYUVIRU-UHFFFAOYSA-N
XLogP6.96
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The IUPAC name of 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine (CID 129266832) is 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine.
What is the SMILES notation for 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The canonical SMILES for 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is CCc1ccc(C2=C3CCCCCCC3C(c3ccc(C(F)(F)F)cc3)=NN2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
The InChIKey is BOSKLPXEYUVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2/c1-2-17-9-11-18(12-10-17)23-21-7-5-3-4-6-8-22(21)24(30-29-23)19-13-15-20(16-14-19)25(26,27)28/h9-16,22,29H,2-8H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine?
4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine has a molecular weight of 412.50 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine is sourced from PubChem (CID 129266832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).