4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

C27H29F4N — CID 22044623

About 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (PubChem CID 22044623) has the molecular formula C27H29F4N and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
• PubChem CID: 22044623
• Molecular Formula: C27H29F4N
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
• SMILES: CCCCCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
• InChI: InChI=1S/C27H29F4N/c1-2-3-4-5-6-16-7-9-19-17(11-16)8-10-20-21(19)14-25(30)26(27(20)31)18-12-23(28)22(15-32)24(29)13-18/h12-14,16-17,19H,2-11H2,1H3
• InChIKey: PPRCWZGRIUTVMM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?

The IUPAC name of 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (CID 22044623) is 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?

The canonical SMILES for 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is CCCCCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1.

What is the InChIKey of 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?

The InChIKey is PPRCWZGRIUTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N/c1-2-3-4-5-6-16-7-9-19-17(11-16)8-10-20-21(19)14-25(30)26(27(20)31)18-12-23(28)22(15-32)24(29)13-18/h12-14,16-17,19H,2-11H2,1H3.

What are the key properties of 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?

4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile has a molecular weight of 443.53 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 22044623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).