3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C11H15F3 — CID 20526794

IUPAC3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C11H15F3/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14/h5,7H,4,6H2,1-3H3
InChIKeyJPWIXGSWRBGPNS-UHFFFAOYSA-N
MW204.23 g/mol
LogP4.24
Rot. Bonds

About 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene

3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 20526794) has the molecular formula C11H15F3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID20526794
Molecular FormulaC11H15F3
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C11H15F3/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14/h5,7H,4,6H2,1-3H3
InChIKeyJPWIXGSWRBGPNS-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 20526794) is 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)(C)C1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JPWIXGSWRBGPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3/c1-10(2,3)8-5-4-6-9(7-8)11(12,13)14/h5,7H,4,6H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 20526794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).