(3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane

C12H9F17O2 — CID 121290378

About (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane

(3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane (PubChem CID 121290378) has the molecular formula C12H9F17O2 and a molecular weight of 508.17 g/mol. Its IUPAC name is (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane.

Molecular Properties

• Compound Name: (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane
• PubChem CID: 121290378
• Molecular Formula: C12H9F17O2
• Molecular Weight: 508.17 g/mol
• Exact Mass: 508.03
• IUPAC Name: (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane
• SMILES: CC[C@](C)(OC(F)(F)C(F)(F)F)C(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H9F17O2/c1-3-5(2,30-12(28,29)10(23,24)25)4(6(13,14)15)7(16,17)31-11(26,27)8(18,19)9(20,21)22/h4H,3H2,1-2H3/t4?,5-/m0/s1
• InChIKey: RLPNHLCPYPBLTE-AKGZTFGVSA-N
• XLogP: 6.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane?

The IUPAC name of (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane (CID 121290378) is (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane.

What is the SMILES notation for (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane?

The canonical SMILES for (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane is CC[C@](C)(OC(F)(F)C(F)(F)F)C(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane?

The InChIKey is RLPNHLCPYPBLTE-AKGZTFGVSA-N. The full InChI is InChI=1S/C12H9F17O2/c1-3-5(2,30-12(28,29)10(23,24)25)4(6(13,14)15)7(16,17)31-11(26,27)8(18,19)9(20,21)22/h4H,3H2,1-2H3/t4?,5-/m0/s1.

What are the key properties of (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane?

(3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane has a molecular weight of 508.17 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)methyl]-1,1,1-trifluoro-3-methyl-3-(1,1,2,2,2-pentafluoroethoxy)pentane is sourced from PubChem (CID 121290378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).