[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate

C14H16F4O2 — CID 154715003

IUPAC[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(C)(F)CC(F)(F)F)cc1
InChIInChI=1S/C14H16F4O2/c1-10(19)20-12-5-3-11(4-6-12)7-8-13(2,15)9-14(16,17)18/h3-6H,7-9H2,1-2H3
InChIKeyVZZJRAITPMQFBQ-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.23
Rot. Bonds5

About [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate

[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate (PubChem CID 154715003) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate
PubChem CID154715003
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(C)(F)CC(F)(F)F)cc1
InChIInChI=1S/C14H16F4O2/c1-10(19)20-12-5-3-11(4-6-12)7-8-13(2,15)9-14(16,17)18/h3-6H,7-9H2,1-2H3
InChIKeyVZZJRAITPMQFBQ-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate?
The IUPAC name of [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate (CID 154715003) is [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate.
What is the SMILES notation for [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate?
The canonical SMILES for [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate is CC(=O)Oc1ccc(CCC(C)(F)CC(F)(F)F)cc1.
What is the InChIKey of [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate?
The InChIKey is VZZJRAITPMQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-10(19)20-12-5-3-11(4-6-12)7-8-13(2,15)9-14(16,17)18/h3-6H,7-9H2,1-2H3.
What are the key properties of [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate?
[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate has a molecular weight of 292.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate is sourced from PubChem (CID 154715003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).