3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine

C17H16F4N2 — CID 15950690

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine
SMILESFc1ccc(-c2cc3c(nn2)CCCCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2/c18-12-7-8-13(14(10-12)17(19,20)21)16-9-11-5-3-1-2-4-6-15(11)22-23-16/h7-10H,1-6H2
InChIKeyBNUXSTCXPYBDCM-UHFFFAOYSA-N
MW324.32 g/mol
LogP4.96
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine

3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine (PubChem CID 15950690) has the molecular formula C17H16F4N2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine
PubChem CID15950690
Molecular FormulaC17H16F4N2
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine
SMILESFc1ccc(-c2cc3c(nn2)CCCCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2/c18-12-7-8-13(14(10-12)17(19,20)21)16-9-11-5-3-1-2-4-6-15(11)22-23-16/h7-10H,1-6H2
InChIKeyBNUXSTCXPYBDCM-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine (CID 15950690) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine is Fc1ccc(-c2cc3c(nn2)CCCCCC3)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine?
The InChIKey is BNUXSTCXPYBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2/c18-12-7-8-13(14(10-12)17(19,20)21)16-9-11-5-3-1-2-4-6-15(11)22-23-16/h7-10H,1-6H2.
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine has a molecular weight of 324.32 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine is sourced from PubChem (CID 15950690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).