5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene

C11H17F — CID 173162111

IUPAC5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1(CF)C=CC=CC1
InChIInChI=1S/C11H17F/c1-10(2,3)11(9-12)7-5-4-6-8-11/h4-7H,8-9H2,1-3H3
InChIKeyAHOOHDIBXHTPRT-UHFFFAOYSA-N
MW168.26 g/mol
LogP3.50
Rot. Bonds1

About 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene

5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene (PubChem CID 173162111) has the molecular formula C11H17F and a molecular weight of 168.26 g/mol. Its IUPAC name is 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene
PubChem CID173162111
Molecular FormulaC11H17F
Molecular Weight168.26 g/mol
Exact Mass168.13
IUPAC Name5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1(CF)C=CC=CC1
InChIInChI=1S/C11H17F/c1-10(2,3)11(9-12)7-5-4-6-8-11/h4-7H,8-9H2,1-3H3
InChIKeyAHOOHDIBXHTPRT-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene (CID 173162111) is 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene is CC(C)(C)C1(CF)C=CC=CC1.
What is the InChIKey of 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene?
The InChIKey is AHOOHDIBXHTPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F/c1-10(2,3)11(9-12)7-5-4-6-8-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene?
5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene has a molecular weight of 168.26 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-(fluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173162111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).