3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane

C15H30F2 — CID 130442030

IUPAC3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane
SMILESCCC(C)(C)CC(C)(CC)C(C)(CC)C(F)F
InChIInChI=1S/C15H30F2/c1-8-13(4,5)11-14(6,9-2)15(7,10-3)12(16)17/h12H,8-11H2,1-7H3
InChIKeyQSRKFRQJMXIIEG-UHFFFAOYSA-N
MW248.40 g/mol
LogP5.91
Rot. Bonds7

About 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane

3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane (PubChem CID 130442030) has the molecular formula C15H30F2 and a molecular weight of 248.40 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane.

Molecular Properties

Compound Name3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane
PubChem CID130442030
Molecular FormulaC15H30F2
Molecular Weight248.40 g/mol
Exact Mass248.23
IUPAC Name3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane
SMILESCCC(C)(C)CC(C)(CC)C(C)(CC)C(F)F
InChIInChI=1S/C15H30F2/c1-8-13(4,5)11-14(6,9-2)15(7,10-3)12(16)17/h12H,8-11H2,1-7H3
InChIKeyQSRKFRQJMXIIEG-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane?
The IUPAC name of 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane (CID 130442030) is 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane.
What is the SMILES notation for 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane?
The canonical SMILES for 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane is CCC(C)(C)CC(C)(CC)C(C)(CC)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane?
The InChIKey is QSRKFRQJMXIIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2/c1-8-13(4,5)11-14(6,9-2)15(7,10-3)12(16)17/h12H,8-11H2,1-7H3.
What are the key properties of 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane?
3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane has a molecular weight of 248.40 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane is sourced from PubChem (CID 130442030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).