benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate

C12H9F5O3 — CID 102421799

IUPACbenzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)9-8(20-9)10(18)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyHWBLWWCJYDQSEV-UHFFFAOYSA-N
MW296.19 g/mol
LogP2.69
Rot. Bonds4

About benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate

benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate (PubChem CID 102421799) has the molecular formula C12H9F5O3 and a molecular weight of 296.19 g/mol. Its IUPAC name is benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
PubChem CID102421799
Molecular FormulaC12H9F5O3
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Namebenzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC1C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)9-8(20-9)10(18)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyHWBLWWCJYDQSEV-UHFFFAOYSA-N
XLogP2.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate?
The IUPAC name of benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate (CID 102421799) is benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate.
What is the SMILES notation for benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate?
The canonical SMILES for benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate is O=C(OCc1ccccc1)C1OC1C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate?
The InChIKey is HWBLWWCJYDQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)9-8(20-9)10(18)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2.
What are the key properties of benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate?
benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate has a molecular weight of 296.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate is sourced from PubChem (CID 102421799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).