1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H27F5N2O — CID 145102279

About 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102279) has the molecular formula C24H27F5N2O and a molecular weight of 454.48 g/mol. Its IUPAC name is 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 145102279
• Molecular Formula: C24H27F5N2O
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.20
• IUPAC Name: 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCCOc1cc(F)cc(F)c1.Cc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)F)C3
• InChI: InChI=1S/C15H17F3N2.C9H10F2O/c1-9-3-4-13-11(5-9)12-6-10(2)20(7-14(12)19-13)8-15(16,17)18;1-2-3-12-9-5-7(10)4-8(11)6-9/h3-5,10,19H,6-8H2,1-2H3;4-6H,2-3H2,1H3/t10-;/m1./s1
• InChIKey: CEIRUDZQOSZYNG-HNCPQSOCSA-N
• XLogP: 6.54
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102279) is 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCOc1cc(F)cc(F)c1.Cc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)F)C3.

What is the InChIKey of 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is CEIRUDZQOSZYNG-HNCPQSOCSA-N. The full InChI is InChI=1S/C15H17F3N2.C9H10F2O/c1-9-3-4-13-11(5-9)12-6-10(2)20(7-14(12)19-13)8-15(16,17)18;1-2-3-12-9-5-7(10)4-8(11)6-9/h3-5,10,19H,6-8H2,1-2H3;4-6H,2-3H2,1H3/t10-;/m1./s1.

What are the key properties of 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 454.48 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-propoxybenzene;(3R)-3,6-dimethyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).