4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H17F10NO — CID 142930980

About 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 142930980) has the molecular formula C23H17F10NO and a molecular weight of 513.38 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 142930980
• Molecular Formula: C23H17F10NO
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.12
• IUPAC Name: 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COC(c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1C(F)(F)F)N2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H17F10NO/c1-35-20(22(28,29)30,23(31,32)33)11-5-8-18-16(9-11)13-3-2-4-14(13)19(34-18)15-7-6-12(24)10-17(15)21(25,26)27/h2-3,5-10,13-14,19,34H,4H2,1H3
• InChIKey: VQUDMLMHSJYTDY-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 142930980) is 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COC(c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1C(F)(F)F)N2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VQUDMLMHSJYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F10NO/c1-35-20(22(28,29)30,23(31,32)33)11-5-8-18-16(9-11)13-3-2-4-14(13)19(34-18)15-7-6-12(24)10-17(15)21(25,26)27/h2-3,5-10,13-14,19,34H,4H2,1H3.

What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 513.38 g/mol, XLogP of 7.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-2-(trifluoromethyl)phenyl]-8-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 142930980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).