benzyl 2,2,2-trifluoroacetate

C9H7F3O2 — CID 561775

IUPACbenzyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHDYQLGLEPPGPEV-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.29
Rot. Bonds2

About benzyl 2,2,2-trifluoroacetate

benzyl 2,2,2-trifluoroacetate (PubChem CID 561775) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is benzyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl 2,2,2-trifluoroacetate
PubChem CID561775
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Namebenzyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHDYQLGLEPPGPEV-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,2-trifluoroacetate?
The IUPAC name of benzyl 2,2,2-trifluoroacetate (CID 561775) is benzyl 2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl 2,2,2-trifluoroacetate?
The canonical SMILES for benzyl 2,2,2-trifluoroacetate is O=C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2,2,2-trifluoroacetate?
The InChIKey is HDYQLGLEPPGPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2,2,2-trifluoroacetate?
benzyl 2,2,2-trifluoroacetate has a molecular weight of 204.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 561775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).