[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate

C13H11F7O3 — CID 156764441

IUPAC[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F7O3/c1-7(21)23-10-5-3-2-4-8(10)9(22)6-11(14,12(15,16)17)13(18,19)20/h2-5,9,22H,6H2,1H3
InChIKeyAFZBBWWSMLJZFG-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.87
Rot. Bonds4

About [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate

[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate (PubChem CID 156764441) has the molecular formula C13H11F7O3 and a molecular weight of 348.21 g/mol. Its IUPAC name is [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
PubChem CID156764441
Molecular FormulaC13H11F7O3
Molecular Weight348.21 g/mol
Exact Mass348.06
IUPAC Name[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F7O3/c1-7(21)23-10-5-3-2-4-8(10)9(22)6-11(14,12(15,16)17)13(18,19)20/h2-5,9,22H,6H2,1H3
InChIKeyAFZBBWWSMLJZFG-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
CID 162347935
1-(2-chlorophenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
CID 156764188
1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
CID 156764400
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2-propan-2-yloxyphenyl)nonan-1-ol
CID 156763821
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 156765420
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
1-ethoxy-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765471
[2-(2-fluorophenyl)sulfanylphenyl] acetate
CID 20513500

Frequently Asked Questions

What is the IUPAC name of [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate?
The IUPAC name of [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate (CID 156764441) is [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate.
What is the SMILES notation for [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate?
The canonical SMILES for [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate is CC(=O)Oc1ccccc1C(O)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate?
The InChIKey is AFZBBWWSMLJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7O3/c1-7(21)23-10-5-3-2-4-8(10)9(22)6-11(14,12(15,16)17)13(18,19)20/h2-5,9,22H,6H2,1H3.
What are the key properties of [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate?
[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate has a molecular weight of 348.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate is sourced from PubChem (CID 156764441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).