5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine

C14H24F2O — CID 145281175

IUPAC5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine
SMILESCC(C)C1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C14H24F2O/c1-9(2)11-12(10(3)4)17-8-7-13(5,6)14(11,15)16/h9-10H,7-8H2,1-6H3
InChIKeySMBQHPWMXRWMHQ-UHFFFAOYSA-N
MW246.34 g/mol
LogP4.63
Rot. Bonds2

About 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine

5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine (PubChem CID 145281175) has the molecular formula C14H24F2O and a molecular weight of 246.34 g/mol. Its IUPAC name is 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine.

Molecular Properties

Compound Name5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine
PubChem CID145281175
Molecular FormulaC14H24F2O
Molecular Weight246.34 g/mol
Exact Mass246.18
IUPAC Name5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine
SMILESCC(C)C1=C(C(C)C)C(F)(F)C(C)(C)CCO1
InChIInChI=1S/C14H24F2O/c1-9(2)11-12(10(3)4)17-8-7-13(5,6)14(11,15)16/h9-10H,7-8H2,1-6H3
InChIKeySMBQHPWMXRWMHQ-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 54.63
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-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine?
The IUPAC name of 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine (CID 145281175) is 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine.
What is the SMILES notation for 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine?
The canonical SMILES for 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine is CC(C)C1=C(C(C)C)C(F)(F)C(C)(C)CCO1.
What is the InChIKey of 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine?
The InChIKey is SMBQHPWMXRWMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O/c1-9(2)11-12(10(3)4)17-8-7-13(5,6)14(11,15)16/h9-10H,7-8H2,1-6H3.
What are the key properties of 5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine?
5,5-difluoro-4,4-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine has a molecular weight of 246.34 g/mol, XLogP of 4.63, 2 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-dimethyl-6,7-di(propan-2-yl)-2,3-dihydrooxepine is sourced from PubChem (CID 145281175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).