5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene

C13H13FO — CID 174457167

IUPAC5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
SMILESCOC1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C13H13FO/c1-15-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyDYMWRISHZKNMJS-UHFFFAOYSA-N
MW204.24 g/mol
LogP3.34
Rot. Bonds2

About 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene

5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene (PubChem CID 174457167) has the molecular formula C13H13FO and a molecular weight of 204.24 g/mol. Its IUPAC name is 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
PubChem CID174457167
Molecular FormulaC13H13FO
Molecular Weight204.24 g/mol
Exact Mass204.10
IUPAC Name5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
SMILESCOC1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C13H13FO/c1-15-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyDYMWRISHZKNMJS-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene (CID 174457167) is 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene is COC1(F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene?
The InChIKey is DYMWRISHZKNMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO/c1-15-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene?
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene has a molecular weight of 204.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 174457167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).