2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal

C10H14F6O2 — CID 123673398

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal
SMILESCCCC(C)(C=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O2/c1-3-4-8(2,5-17)6-18-7(9(11,12)13)10(14,15)16/h5,7H,3-4,6H2,1-2H3
InChIKeyKYTDWRXEBFTGNR-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.50
Rot. Bonds6

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal (PubChem CID 123673398) has the molecular formula C10H14F6O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal
PubChem CID123673398
Molecular FormulaC10H14F6O2
Molecular Weight280.21 g/mol
Exact Mass280.09
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal
SMILESCCCC(C)(C=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O2/c1-3-4-8(2,5-17)6-18-7(9(11,12)13)10(14,15)16/h5,7H,3-4,6H2,1-2H3
InChIKeyKYTDWRXEBFTGNR-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal (CID 123673398) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal is CCCC(C)(C=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal?
The InChIKey is KYTDWRXEBFTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O2/c1-3-4-8(2,5-17)6-18-7(9(11,12)13)10(14,15)16/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal has a molecular weight of 280.21 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylpentanal is sourced from PubChem (CID 123673398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).