[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate

C17H26F8O2 — CID 163585067

IUPAC[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCC(F)(C(F)CF)C(F)(F)C(F)(F)CF)C(C)C
InChIInChI=1S/C17H26F8O2/c1-10(2)6-14(5,11(3)4)13(26)27-9-15(21,12(20)7-18)17(24,25)16(22,23)8-19/h10-12H,6-9H2,1-5H3
InChIKeyGKUIITRZJGERLJ-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.49
Rot. Bonds11

About [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate

[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 163585067) has the molecular formula C17H26F8O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID163585067
Molecular FormulaC17H26F8O2
Molecular Weight414.38 g/mol
Exact Mass414.18
IUPAC Name[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCC(F)(C(F)CF)C(F)(F)C(F)(F)CF)C(C)C
InChIInChI=1S/C17H26F8O2/c1-10(2)6-14(5,11(3)4)13(26)27-9-15(21,12(20)7-18)17(24,25)16(22,23)8-19/h10-12H,6-9H2,1-5H3
InChIKeyGKUIITRZJGERLJ-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 167328919
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
CID 162556253
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123158747
(2S)-2,4-dimethyl-2-propan-2-ylpentanamide
CID 89006805
CID 89383756
CID 89383756
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 163585067) is [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCC(F)(C(F)CF)C(F)(F)C(F)(F)CF)C(C)C.
What is the InChIKey of [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is GKUIITRZJGERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F8O2/c1-10(2)6-14(5,11(3)4)13(26)27-9-15(21,12(20)7-18)17(24,25)16(22,23)8-19/h10-12H,6-9H2,1-5H3.
What are the key properties of [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 414.38 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 163585067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).