5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene

C9H13FO — CID 138748444

IUPAC5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene
SMILESCOC1=CC(C)C(F)C=C1C
InChIInChI=1S/C9H13FO/c1-6-5-9(11-3)7(2)4-8(6)10/h4-6,8H,1-3H3
InChIKeyADWXIGGWBXKCSX-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.45
Rot. Bonds1

About 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene

5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene (PubChem CID 138748444) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene
PubChem CID138748444
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene
SMILESCOC1=CC(C)C(F)C=C1C
InChIInChI=1S/C9H13FO/c1-6-5-9(11-3)7(2)4-8(6)10/h4-6,8H,1-3H3
InChIKeyADWXIGGWBXKCSX-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene (CID 138748444) is 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene is COC1=CC(C)C(F)C=C1C.
What is the InChIKey of 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene?
The InChIKey is ADWXIGGWBXKCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-6-5-9(11-3)7(2)4-8(6)10/h4-6,8H,1-3H3.
What are the key properties of 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene?
5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-3,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 138748444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).