5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene

C12H17F3O — CID 142028438

IUPAC5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene
SMILESCC1(C)C=CC(OCCCC(F)(F)F)=CC1
InChIInChI=1S/C12H17F3O/c1-11(2)7-4-10(5-8-11)16-9-3-6-12(13,14)15/h4-5,7H,3,6,8-9H2,1-2H3
InChIKeyZVTXGPRWTUALJH-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.22
Rot. Bonds4

About 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene

5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene (PubChem CID 142028438) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene
PubChem CID142028438
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene
SMILESCC1(C)C=CC(OCCCC(F)(F)F)=CC1
InChIInChI=1S/C12H17F3O/c1-11(2)7-4-10(5-8-11)16-9-3-6-12(13,14)15/h4-5,7H,3,6,8-9H2,1-2H3
InChIKeyZVTXGPRWTUALJH-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene?
The IUPAC name of 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene (CID 142028438) is 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene is CC1(C)C=CC(OCCCC(F)(F)F)=CC1.
What is the InChIKey of 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene?
The InChIKey is ZVTXGPRWTUALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-11(2)7-4-10(5-8-11)16-9-3-6-12(13,14)15/h4-5,7H,3,6,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene?
5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4,4,4-trifluorobutoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 142028438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).