2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene

C12H15FO — CID 130223830

IUPAC2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene
SMILESCC(C)COC1=CC2CC2=C(F)C=C1
InChIInChI=1S/C12H15FO/c1-8(2)7-14-10-3-4-12(13)11-6-9(11)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyPHSAOOUZRCAURD-UHFFFAOYSA-N
MW194.25 g/mol
LogP3.36
Rot. Bonds3

About 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene

2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene (PubChem CID 130223830) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene
PubChem CID130223830
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene
SMILESCC(C)COC1=CC2CC2=C(F)C=C1
InChIInChI=1S/C12H15FO/c1-8(2)7-14-10-3-4-12(13)11-6-9(11)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyPHSAOOUZRCAURD-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene?
The IUPAC name of 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene (CID 130223830) is 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene.
What is the SMILES notation for 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene?
The canonical SMILES for 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene is CC(C)COC1=CC2CC2=C(F)C=C1.
What is the InChIKey of 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene?
The InChIKey is PHSAOOUZRCAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-8(2)7-14-10-3-4-12(13)11-6-9(11)5-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene?
2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene has a molecular weight of 194.25 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene is sourced from PubChem (CID 130223830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).