2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane

C13H16F2O — CID 145143575

IUPAC2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane
SMILESCC1CCC(C(C)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C13H16F2O/c1-8-3-6-13(16-8)9(2)10-4-5-11(14)12(15)7-10/h4-5,7-9,13H,3,6H2,1-2H3
InChIKeyBLFJUWOUOPYDHP-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.64
Rot. Bonds2

About 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane

2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane (PubChem CID 145143575) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane
PubChem CID145143575
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane
SMILESCC1CCC(C(C)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C13H16F2O/c1-8-3-6-13(16-8)9(2)10-4-5-11(14)12(15)7-10/h4-5,7-9,13H,3,6H2,1-2H3
InChIKeyBLFJUWOUOPYDHP-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane?
The IUPAC name of 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane (CID 145143575) is 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane is CC1CCC(C(C)c2ccc(F)c(F)c2)O1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane?
The InChIKey is BLFJUWOUOPYDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-8-3-6-13(16-8)9(2)10-4-5-11(14)12(15)7-10/h4-5,7-9,13H,3,6H2,1-2H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane?
2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane has a molecular weight of 226.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane is sourced from PubChem (CID 145143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).