(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal

C11H15F7O2 — CID 154715232

IUPAC(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal
SMILESCCCCCC[C@@H](C=O)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-2-3-4-5-6-8(7-19)9(12,13)10(14,15)20-11(16,17)18/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyFTIAGIZCBWDZEE-QMMMGPOBSA-N
MW312.23 g/mol
LogP4.54
Rot. Bonds9

About (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal

(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal (PubChem CID 154715232) has the molecular formula C11H15F7O2 and a molecular weight of 312.23 g/mol. Its IUPAC name is (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal.

Molecular Properties

Compound Name(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal
PubChem CID154715232
Molecular FormulaC11H15F7O2
Molecular Weight312.23 g/mol
Exact Mass312.10
IUPAC Name(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal
SMILESCCCCCC[C@@H](C=O)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-2-3-4-5-6-8(7-19)9(12,13)10(14,15)20-11(16,17)18/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyFTIAGIZCBWDZEE-QMMMGPOBSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal?
The IUPAC name of (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal (CID 154715232) is (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal.
What is the SMILES notation for (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal?
The canonical SMILES for (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal is CCCCCC[C@@H](C=O)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal?
The InChIKey is FTIAGIZCBWDZEE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15F7O2/c1-2-3-4-5-6-8(7-19)9(12,13)10(14,15)20-11(16,17)18/h7-8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal?
(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal has a molecular weight of 312.23 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal is sourced from PubChem (CID 154715232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).