2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene

C12H19FO — CID 126571040

IUPAC2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1=CC(C)CC(F)=C1C(C)(C)C
InChIInChI=1S/C12H19FO/c1-8-6-9(13)11(12(2,3)4)10(7-8)14-5/h7-8H,6H2,1-5H3
InChIKeyIWNBQMXOQKNOJK-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.83
Rot. Bonds1

About 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene

2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene (PubChem CID 126571040) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene
PubChem CID126571040
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1=CC(C)CC(F)=C1C(C)(C)C
InChIInChI=1S/C12H19FO/c1-8-6-9(13)11(12(2,3)4)10(7-8)14-5/h7-8H,6H2,1-5H3
InChIKeyIWNBQMXOQKNOJK-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 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene (CID 126571040) is 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene is COC1=CC(C)CC(F)=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is IWNBQMXOQKNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-8-6-9(13)11(12(2,3)4)10(7-8)14-5/h7-8H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene?
2-tert-butyl-1-fluoro-3-methoxy-5-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 2-tert-butyl-1-fluoro-3-methoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 126571040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).