acetic acid;benzyl 2,2,2-trifluoroacetate

C11H11F3O4 — CID 157158802

IUPACacetic acid;benzyl 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2.C2H4O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)
InChIKeyAMCYYCJXFYFNGC-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.38
Rot. Bonds2

About acetic acid;benzyl 2,2,2-trifluoroacetate

acetic acid;benzyl 2,2,2-trifluoroacetate (PubChem CID 157158802) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is acetic acid;benzyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;benzyl 2,2,2-trifluoroacetate
PubChem CID157158802
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Nameacetic acid;benzyl 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2.C2H4O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)
InChIKeyAMCYYCJXFYFNGC-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl acetate
CID 8785
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzyl 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;benzyl 2,2,2-trifluoroacetate (CID 157158802) is acetic acid;benzyl 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;benzyl 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;benzyl 2,2,2-trifluoroacetate is CC(=O)O.O=C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of acetic acid;benzyl 2,2,2-trifluoroacetate?
The InChIKey is AMCYYCJXFYFNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C2H4O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;benzyl 2,2,2-trifluoroacetate?
acetic acid;benzyl 2,2,2-trifluoroacetate has a molecular weight of 264.20 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 157158802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).