1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

C15H17F7O — CID 156764847

IUPAC1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCCc1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C15H17F7O/c1-4-10-6-5-7-11(8-10)12(2,23-3)9-13(16,17)14(18,19)15(20,21)22/h5-8H,4,9H2,1-3H3
InChIKeyCTTPCAACHNVGBC-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.33
Rot. Bonds6

About 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (PubChem CID 156764847) has the molecular formula C15H17F7O and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.

Molecular Properties

Compound Name1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
PubChem CID156764847
Molecular FormulaC15H17F7O
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCCc1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C15H17F7O/c1-4-10-6-5-7-11(8-10)12(2,23-3)9-13(16,17)14(18,19)15(20,21)22/h5-8H,4,9H2,1-3H3
InChIKeyCTTPCAACHNVGBC-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The IUPAC name of 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (CID 156764847) is 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.
What is the SMILES notation for 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The canonical SMILES for 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is CCc1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The InChIKey is CTTPCAACHNVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O/c1-4-10-6-5-7-11(8-10)12(2,23-3)9-13(16,17)14(18,19)15(20,21)22/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene has a molecular weight of 346.29 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is sourced from PubChem (CID 156764847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).