2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane

C13H20F6O2 — CID 163719965

IUPAC2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane
SMILESCC[C@H](C)CC(C)C1OC1OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O2/c1-4-7(2)5-8(3)10-11(21-10)20-9(13(17,18)19)6-12(14,15)16/h7-11H,4-6H2,1-3H3/t7-,8?,9?,10?,11?/m0/s1
InChIKeyKQRLWLKCBHRUAU-YUIALVRMSA-N
MW322.29 g/mol
LogP4.68
Rot. Bonds7

About 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane

2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane (PubChem CID 163719965) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane.

Molecular Properties

Compound Name2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane
PubChem CID163719965
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane
SMILESCC[C@H](C)CC(C)C1OC1OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O2/c1-4-7(2)5-8(3)10-11(21-10)20-9(13(17,18)19)6-12(14,15)16/h7-11H,4-6H2,1-3H3/t7-,8?,9?,10?,11?/m0/s1
InChIKeyKQRLWLKCBHRUAU-YUIALVRMSA-N
XLogP4.68
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane?
The IUPAC name of 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane (CID 163719965) is 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane.
What is the SMILES notation for 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane?
The canonical SMILES for 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane is CC[C@H](C)CC(C)C1OC1OC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane?
The InChIKey is KQRLWLKCBHRUAU-YUIALVRMSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-4-7(2)5-8(3)10-11(21-10)20-9(13(17,18)19)6-12(14,15)16/h7-11H,4-6H2,1-3H3/t7-,8?,9?,10?,11?/m0/s1.
What are the key properties of 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane?
2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane has a molecular weight of 322.29 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,4,4,4-hexafluorobutan-2-yloxy)-3-[(4S)-4-methylhexan-2-yl]oxirane is sourced from PubChem (CID 163719965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).