8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

C34H18Cl2F8N2O2 — CID 159957654

About 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (PubChem CID 159957654) has the molecular formula C34H18Cl2F8N2O2 and a molecular weight of 709.42 g/mol. Its IUPAC name is 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.

Molecular Properties

• Compound Name: 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
• PubChem CID: 159957654
• Molecular Formula: C34H18Cl2F8N2O2
• Molecular Weight: 709.42 g/mol
• Exact Mass: 708.06
• IUPAC Name: 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
• SMILES: O=Cc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F.OCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H10ClF4NO.C17H8ClF4NO/c2*18-14-3-1-2-9-6-10(8-24)15(23-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22/h1-7,24H,8H2;1-8H
• InChIKey: OCXOIMNSSYNCTR-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.42
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?

The IUPAC name of 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (CID 159957654) is 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.

What is the SMILES notation for 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?

The canonical SMILES for 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is O=Cc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F.OCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F.

What is the InChIKey of 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?

The InChIKey is OCXOIMNSSYNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4NO.C17H8ClF4NO/c2*18-14-3-1-2-9-6-10(8-24)15(23-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22/h1-7,24H,8H2;1-8H.

What are the key properties of 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?

8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol has a molecular weight of 709.42 g/mol, XLogP of 10.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is sourced from PubChem (CID 159957654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).