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

C13H12F6O3 — CID 87975646

IUPAC1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H12F6O3/c1-7(22-8(2)20)9-3-5-10(6-4-9)11(21,12(14,15)16)13(17,18)19/h3-7,21H,1-2H3
InChIKeyYXLCETWINKMRHU-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.62
Rot. Bonds3

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

1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate (PubChem CID 87975646) has the molecular formula C13H12F6O3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
PubChem CID87975646
Molecular FormulaC13H12F6O3
Molecular Weight330.22 g/mol
Exact Mass330.07
IUPAC Name1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
SMILESCC(=O)OC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H12F6O3/c1-7(22-8(2)20)9-3-5-10(6-4-9)11(21,12(14,15)16)13(17,18)19/h3-7,21H,1-2H3
InChIKeyYXLCETWINKMRHU-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
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
[(1R)-1-[4-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]ethyl] acetate
CID 10334074
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate?
The IUPAC name of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate (CID 87975646) is 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate.
What is the SMILES notation for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate?
The canonical SMILES for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate is CC(=O)OC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate?
The InChIKey is YXLCETWINKMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O3/c1-7(22-8(2)20)9-3-5-10(6-4-9)11(21,12(14,15)16)13(17,18)19/h3-7,21H,1-2H3.
What are the key properties of 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate?
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate has a molecular weight of 330.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate is sourced from PubChem (CID 87975646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).