benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate

C16H12F4O2 — CID 118000580

IUPACbenzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(F)(F)C(F)(F)c1ccccc1
InChIInChI=1S/C16H12F4O2/c17-15(18,13-9-5-2-6-10-13)16(19,20)14(21)22-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUNEOBPWHHWFCSL-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.16
Rot. Bonds5

About benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate

benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate (PubChem CID 118000580) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
PubChem CID118000580
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Namebenzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(F)(F)C(F)(F)c1ccccc1
InChIInChI=1S/C16H12F4O2/c17-15(18,13-9-5-2-6-10-13)16(19,20)14(21)22-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUNEOBPWHHWFCSL-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate?
The IUPAC name of benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate (CID 118000580) is benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate.
What is the SMILES notation for benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate?
The canonical SMILES for benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate is O=C(OCc1ccccc1)C(F)(F)C(F)(F)c1ccccc1.
What is the InChIKey of benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate?
The InChIKey is UNEOBPWHHWFCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c17-15(18,13-9-5-2-6-10-13)16(19,20)14(21)22-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate?
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate has a molecular weight of 312.26 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate is sourced from PubChem (CID 118000580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).