1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene

C27H30F18O2 — CID 139555814

IUPAC1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(CC(COC(C(F)(F)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/C27H30F18O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(15-46-20(22(28,29)30,23(31,32)33)24(34,35)36)16-47-21(25(37,38)39,26(40,41)42)27(43,44)45/h10-13,19H,2-9,14-16H2,1H3
InChIKeyPGQLYZRCRDDYBY-UHFFFAOYSA-N
MW728.50 g/mol
LogP11.02
Rot. Bonds16

About 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene

1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene (PubChem CID 139555814) has the molecular formula C27H30F18O2 and a molecular weight of 728.50 g/mol. Its IUPAC name is 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene.

Molecular Properties

Compound Name1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene
PubChem CID139555814
Molecular FormulaC27H30F18O2
Molecular Weight728.50 g/mol
Exact Mass728.20
IUPAC Name1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(CC(COC(C(F)(F)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/C27H30F18O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(15-46-20(22(28,29)30,23(31,32)33)24(34,35)36)16-47-21(25(37,38)39,26(40,41)42)27(43,44)45/h10-13,19H,2-9,14-16H2,1H3
InChIKeyPGQLYZRCRDDYBY-UHFFFAOYSA-N
XLogP11.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.50
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene?
The IUPAC name of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene (CID 139555814) is 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene.
What is the SMILES notation for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene?
The canonical SMILES for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene is CCCCCCCCCc1ccc(CC(COC(C(F)(F)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-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene?
The InChIKey is PGQLYZRCRDDYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F18O2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-19(15-46-20(22(28,29)30,23(31,32)33)24(34,35)36)16-47-21(25(37,38)39,26(40,41)42)27(43,44)45/h10-13,19H,2-9,14-16H2,1H3.
What are the key properties of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene?
1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene has a molecular weight of 728.50 g/mol, XLogP of 11.02, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propyl]-4-nonylbenzene is sourced from PubChem (CID 139555814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).