1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane

C17H22F2O — CID 145463781

IUPAC1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane
SMILESCC.CC(COC1=CCCC(F)=C1F)c1ccccc1
InChIInChI=1S/C15H16F2O.C2H6/c1-11(12-6-3-2-4-7-12)10-18-14-9-5-8-13(16)15(14)17;1-2/h2-4,6-7,9,11H,5,8,10H2,1H3;1-2H3
InChIKeyIBXMCLFVNRQHRC-UHFFFAOYSA-N
MW280.36 g/mol
LogP5.66
Rot. Bonds4

About 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane

1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane (PubChem CID 145463781) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane
PubChem CID145463781
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane
SMILESCC.CC(COC1=CCCC(F)=C1F)c1ccccc1
InChIInChI=1S/C15H16F2O.C2H6/c1-11(12-6-3-2-4-7-12)10-18-14-9-5-8-13(16)15(14)17;1-2/h2-4,6-7,9,11H,5,8,10H2,1H3;1-2H3
InChIKeyIBXMCLFVNRQHRC-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.36
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane?
The IUPAC name of 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane (CID 145463781) is 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane.
What is the SMILES notation for 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane?
The canonical SMILES for 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane is CC.CC(COC1=CCCC(F)=C1F)c1ccccc1.
What is the InChIKey of 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane?
The InChIKey is IBXMCLFVNRQHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O.C2H6/c1-11(12-6-3-2-4-7-12)10-18-14-9-5-8-13(16)15(14)17;1-2/h2-4,6-7,9,11H,5,8,10H2,1H3;1-2H3.
What are the key properties of 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane?
1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane has a molecular weight of 280.36 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(2-phenylpropoxy)cyclohexa-1,3-diene;ethane is sourced from PubChem (CID 145463781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).