[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate

C14H14F6O3 — CID 126558090

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O3/c1-11(2,3)10(21)23-9-6-4-8(5-7-9)12(22,13(15,16)17)14(18,19)20/h4-7,22H,1-3H3
InChIKeyLKVLWHUJQUHMRO-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.95
Rot. Bonds2

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 126558090) has the molecular formula C14H14F6O3 and a molecular weight of 344.25 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID126558090
Molecular FormulaC14H14F6O3
Molecular Weight344.25 g/mol
Exact Mass344.08
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O3/c1-11(2,3)10(21)23-9-6-4-8(5-7-9)12(22,13(15,16)17)14(18,19)20/h4-7,22H,1-3H3
InChIKeyLKVLWHUJQUHMRO-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.95
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

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 156598959
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate (CID 126558090) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is LKVLWHUJQUHMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O3/c1-11(2,3)10(21)23-9-6-4-8(5-7-9)12(22,13(15,16)17)14(18,19)20/h4-7,22H,1-3H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 344.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 126558090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).