[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate

C26H32F12O4 — CID 20743922

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate
SMILESCCCCCCCCOCOC(c1ccc(C(OC(=O)C(C)CC)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H32F12O4/c1-4-6-7-8-9-10-15-40-16-41-21(23(27,28)29,24(30,31)32)18-11-13-19(14-12-18)22(25(33,34)35,26(36,37)38)42-20(39)17(3)5-2/h11-14,17H,4-10,15-16H2,1-3H3
InChIKeyCPANCUYTYXLEBP-UHFFFAOYSA-N
MW636.51 g/mol
LogP9.27
Rot. Bonds15

About [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate (PubChem CID 20743922) has the molecular formula C26H32F12O4 and a molecular weight of 636.51 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate
PubChem CID20743922
Molecular FormulaC26H32F12O4
Molecular Weight636.51 g/mol
Exact Mass636.21
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate
SMILESCCCCCCCCOCOC(c1ccc(C(OC(=O)C(C)CC)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H32F12O4/c1-4-6-7-8-9-10-15-40-16-41-21(23(27,28)29,24(30,31)32)18-11-13-19(14-12-18)22(25(33,34)35,26(36,37)38)42-20(39)17(3)5-2/h11-14,17H,4-10,15-16H2,1-3H3
InChIKeyCPANCUYTYXLEBP-UHFFFAOYSA-N
XLogP9.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate (CID 20743922) is [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate is CCCCCCCCOCOC(c1ccc(C(OC(=O)C(C)CC)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate?
The InChIKey is CPANCUYTYXLEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F12O4/c1-4-6-7-8-9-10-15-40-16-41-21(23(27,28)29,24(30,31)32)18-11-13-19(14-12-18)22(25(33,34)35,26(36,37)38)42-20(39)17(3)5-2/h11-14,17H,4-10,15-16H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate has a molecular weight of 636.51 g/mol, XLogP of 9.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(octoxymethoxy)propan-2-yl]phenyl]propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 20743922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).