3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene

C11H17FO — CID 59432808

IUPAC3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCOC1=CCC(CC(C)C)C=C1F
InChIInChI=1S/C11H17FO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h5,7-9H,4,6H2,1-3H3
InChIKeyRKKLLQFBLWWVSJ-UHFFFAOYSA-N
MW184.25 g/mol
LogP3.44
Rot. Bonds3

About 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene

3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene (PubChem CID 59432808) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene
PubChem CID59432808
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCOC1=CCC(CC(C)C)C=C1F
InChIInChI=1S/C11H17FO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h5,7-9H,4,6H2,1-3H3
InChIKeyRKKLLQFBLWWVSJ-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene (CID 59432808) is 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene is COC1=CCC(CC(C)C)C=C1F.
What is the InChIKey of 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene?
The InChIKey is RKKLLQFBLWWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene?
3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene has a molecular weight of 184.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(2-methylpropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 59432808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).