5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene

C11H17F — CID 20781079

IUPAC5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene
SMILESCC(C)CCC1=CCC(F)C=C1
InChIInChI=1S/C11H17F/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyBSAOWEJDHDDSFF-UHFFFAOYSA-N
MW168.25 g/mol
LogP3.65
Rot. Bonds3

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

5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene (PubChem CID 20781079) has the molecular formula C11H17F and a molecular weight of 168.25 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene
PubChem CID20781079
Molecular FormulaC11H17F
Molecular Weight168.25 g/mol
Exact Mass168.13
IUPAC Name5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene
SMILESCC(C)CCC1=CCC(F)C=C1
InChIInChI=1S/C11H17F/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyBSAOWEJDHDDSFF-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene (CID 20781079) is 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene is CC(C)CCC1=CCC(F)C=C1.
What is the InChIKey of 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene?
The InChIKey is BSAOWEJDHDDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-7,9,11H,3-4,8H2,1-2H3.
What are the key properties of 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene?
5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene has a molecular weight of 168.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 20781079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).