1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene

C26H30F16O2 — CID 139555815

IUPAC1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(CC(COC(F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H30F16O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(16-44-21(27,25(37,38)39)26(40,41)42)15-43-20(22(28,29)30,23(31,32)33)24(34,35)36/h10-13,19H,2-9,14-16H2,1H3
InChIKeyLYNBWUMMNZEWAX-UHFFFAOYSA-N
MW678.49 g/mol
LogP10.39
Rot. Bonds16

About 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene

1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene (PubChem CID 139555815) has the molecular formula C26H30F16O2 and a molecular weight of 678.49 g/mol. Its IUPAC name is 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene.

Molecular Properties

Compound Name1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene
PubChem CID139555815
Molecular FormulaC26H30F16O2
Molecular Weight678.49 g/mol
Exact Mass678.20
IUPAC Name1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(CC(COC(F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H30F16O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(16-44-21(27,25(37,38)39)26(40,41)42)15-43-20(22(28,29)30,23(31,32)33)24(34,35)36/h10-13,19H,2-9,14-16H2,1H3
InChIKeyLYNBWUMMNZEWAX-UHFFFAOYSA-N
XLogP10.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.49
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene?
The IUPAC name of 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene (CID 139555815) is 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene.
What is the SMILES notation for 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene?
The canonical SMILES for 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene is CCCCCCCCCc1ccc(CC(COC(F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene?
The InChIKey is LYNBWUMMNZEWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F16O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(16-44-21(27,25(37,38)39)26(40,41)42)15-43-20(22(28,29)30,23(31,32)33)24(34,35)36/h10-13,19H,2-9,14-16H2,1H3.
What are the key properties of 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene?
1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene has a molecular weight of 678.49 g/mol, XLogP of 10.39, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxymethyl)-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropyl]-4-nonylbenzene is sourced from PubChem (CID 139555815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).