2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C19H32F2O2 — CID 91271854

IUPAC2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCC(C)(F)C(F)(CC)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C19H32F2O2/c1-4-18(3,20)19(21,5-2)15-11-14-10-13(15)12-16(14)23-17-8-6-7-9-22-17/h13-17H,4-12H2,1-3H3
InChIKeyLHFZQGJUORWNAU-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.20
Rot. Bonds6

About 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 91271854) has the molecular formula C19H32F2O2 and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID91271854
Molecular FormulaC19H32F2O2
Molecular Weight330.46 g/mol
Exact Mass330.24
IUPAC Name2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCC(C)(F)C(F)(CC)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C19H32F2O2/c1-4-18(3,20)19(21,5-2)15-11-14-10-13(15)12-16(14)23-17-8-6-7-9-22-17/h13-17H,4-12H2,1-3H3
InChIKeyLHFZQGJUORWNAU-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 91271854) is 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane is CCC(C)(F)C(F)(CC)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is LHFZQGJUORWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O2/c1-4-18(3,20)19(21,5-2)15-11-14-10-13(15)12-16(14)23-17-8-6-7-9-22-17/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 330.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 91271854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).