benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

C11H7F7O2 — CID 131853254

IUPACbenzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F7O2/c12-9(10(13,14)15,11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWMENIYMCCRGYJQ-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.56
Rot. Bonds3

About benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate (PubChem CID 131853254) has the molecular formula C11H7F7O2 and a molecular weight of 304.16 g/mol. Its IUPAC name is benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namebenzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
PubChem CID131853254
Molecular FormulaC11H7F7O2
Molecular Weight304.16 g/mol
Exact Mass304.03
IUPAC Namebenzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F7O2/c12-9(10(13,14)15,11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWMENIYMCCRGYJQ-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate (CID 131853254) is benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate is O=C(OCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
The InChIKey is WMENIYMCCRGYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O2/c12-9(10(13,14)15,11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate?
benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate has a molecular weight of 304.16 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 131853254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).