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

C12H20F2O — CID 145281192

IUPAC5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine
SMILESCC1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C12H20F2O/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14/h8H,6-7H2,1-5H3
InChIKeyNWMJSEOPSCSWDE-UHFFFAOYSA-N
MW218.29 g/mol
LogP4.00
Rot. Bonds1

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

5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine (PubChem CID 145281192) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine.

Molecular Properties

Compound Name5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine
PubChem CID145281192
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine
SMILESCC1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C12H20F2O/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14/h8H,6-7H2,1-5H3
InChIKeyNWMJSEOPSCSWDE-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 54.00
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?
The IUPAC name of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine (CID 145281192) is 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine.
What is the SMILES notation for 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine?
The canonical SMILES for 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine is 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?
The InChIKey is NWMJSEOPSCSWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O/c1-8(2)10-9(3)15-7-6-11(4,5)12(10,13)14/h8H,6-7H2,1-5H3.
What are the key properties of 5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine?
5,5-difluoro-4,4,7-trimethyl-6-propan-2-yl-2,3-dihydrooxepine has a molecular weight of 218.29 g/mol, XLogP of 4.00, 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 is sourced from PubChem (CID 145281192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).