1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene

C12H19FO — CID 166796244

IUPAC1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1=CC(F)=C(C(C)(C)C)C(C)C1
InChIInChI=1S/C12H19FO/c1-8-6-9(14-5)7-10(13)11(8)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyOEMNBBWLRLNRIY-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.83
Rot. Bonds1

About 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene

1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene (PubChem CID 166796244) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene
PubChem CID166796244
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene
SMILESCOC1=CC(F)=C(C(C)(C)C)C(C)C1
InChIInChI=1S/C12H19FO/c1-8-6-9(14-5)7-10(13)11(8)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyOEMNBBWLRLNRIY-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene (CID 166796244) is 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene is COC1=CC(F)=C(C(C)(C)C)C(C)C1.
What is the InChIKey of 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene?
The InChIKey is OEMNBBWLRLNRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-8-6-9(14-5)7-10(13)11(8)12(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene?
1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene has a molecular weight of 198.28 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 166796244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).