5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane

C16H32F2O — CID 145281191

IUPAC5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane
SMILESCC.CC.CC1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C12H20F2O.2C2H6/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3
InChIKeyQMZKJEMFZNHYLY-UHFFFAOYSA-N
MW278.43 g/mol
LogP6.05
Rot. Bonds1

About 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane

5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane (PubChem CID 145281191) has the molecular formula C16H32F2O and a molecular weight of 278.43 g/mol. Its IUPAC name is 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane.

Molecular Properties

Compound Name5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane
PubChem CID145281191
Molecular FormulaC16H32F2O
Molecular Weight278.43 g/mol
Exact Mass278.24
IUPAC Name5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane
SMILESCC.CC.CC1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C12H20F2O.2C2H6/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3
InChIKeyQMZKJEMFZNHYLY-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane?
The IUPAC name of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane (CID 145281191) is 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane.
What is the SMILES notation for 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane?
The canonical SMILES for 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane is CC.CC.CC1=C(C(C)C)C(F)(F)C(C)(C)CCO1.
What is the InChIKey of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane?
The InChIKey is QMZKJEMFZNHYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O.2C2H6/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3.
What are the key properties of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane?
5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane has a molecular weight of 278.43 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine;ethane is sourced from PubChem (CID 145281191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).