1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene

C28H45F5O3 — CID 150407829

About 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene

1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene (PubChem CID 150407829) has the molecular formula C28H45F5O3 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
• PubChem CID: 150407829
• Molecular Formula: C28H45F5O3
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.33
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
• SMILES: CCCCCCCCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C
• InChI: InChI=1S/C28H45F5O3/c1-9-10-11-12-13-14-15-21(28(34-17(2)3,35-18(4)5)36-19(6)7)16-20(8)22-23(29)25(31)27(33)26(32)24(22)30/h17-21H,9-16H2,1-8H3
• InChIKey: HFDKXLKDXUPQJF-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene?

The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene (CID 150407829) is 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene?

The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene is CCCCCCCCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C.

What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene?

The InChIKey is HFDKXLKDXUPQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F5O3/c1-9-10-11-12-13-14-15-21(28(34-17(2)3,35-18(4)5)36-19(6)7)16-20(8)22-23(29)25(31)27(33)26(32)24(22)30/h17-21H,9-16H2,1-8H3.

What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene?

1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene has a molecular weight of 524.66 g/mol, XLogP of 9.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene is sourced from PubChem (CID 150407829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).