4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate

C15H19F3O3 — CID 20702905

IUPAC4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1COCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-11-6-5-7-12(2)13(11)10-20-8-3-4-9-21-14(19)15(16,17)18/h5-7H,3-4,8-10H2,1-2H3
InChIKeyZURNYZJGJREDEZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.71
Rot. Bonds7

About 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate

4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate (PubChem CID 20702905) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate
PubChem CID20702905
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1COCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-11-6-5-7-12(2)13(11)10-20-8-3-4-9-21-14(19)15(16,17)18/h5-7H,3-4,8-10H2,1-2H3
InChIKeyZURNYZJGJREDEZ-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate (CID 20702905) is 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate is Cc1cccc(C)c1COCCCCOC(=O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate?
The InChIKey is ZURNYZJGJREDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-11-6-5-7-12(2)13(11)10-20-8-3-4-9-21-14(19)15(16,17)18/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate?
4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate has a molecular weight of 304.31 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methoxy]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 20702905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).