(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one

C13H11F5O2 — CID 100955740

IUPAC(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one
SMILESO=C1O[C@@H](CCc2ccccc2)[C@](F)(C(F)F)C1(F)F
InChIInChI=1S/C13H11F5O2/c14-10(15)12(16)9(20-11(19)13(12,17)18)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,12-/m0/s1
InChIKeySDSJHFGOUBERCO-CABZTGNLSA-N
MW294.22 g/mol
LogP3.15
Rot. Bonds4

About (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one

(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one (PubChem CID 100955740) has the molecular formula C13H11F5O2 and a molecular weight of 294.22 g/mol. Its IUPAC name is (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one
PubChem CID100955740
Molecular FormulaC13H11F5O2
Molecular Weight294.22 g/mol
Exact Mass294.07
IUPAC Name(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one
SMILESO=C1O[C@@H](CCc2ccccc2)[C@](F)(C(F)F)C1(F)F
InChIInChI=1S/C13H11F5O2/c14-10(15)12(16)9(20-11(19)13(12,17)18)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,12-/m0/s1
InChIKeySDSJHFGOUBERCO-CABZTGNLSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isopropyl Phenylacetate
CID 62553
Ethyl 3-phenylpropionate
CID 16237
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
3-Phenyloxolan-2-one
CID 23269
Isopropyl 3-phenylpropionate
CID 347496
Dihydro-4-phenylfuran-2(3H)-one
CID 70515
(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
3-Benzyloxolan-2-one
CID 562758
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
3-Methylidene-5-(2-phenylethyl)oxolan-2-one
CID 11041821

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one (CID 100955740) is (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one is O=C1O[C@@H](CCc2ccccc2)[C@](F)(C(F)F)C1(F)F.
What is the InChIKey of (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one?
The InChIKey is SDSJHFGOUBERCO-CABZTGNLSA-N. The full InChI is InChI=1S/C13H11F5O2/c14-10(15)12(16)9(20-11(19)13(12,17)18)7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,12-/m0/s1.
What are the key properties of (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one?
(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one has a molecular weight of 294.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one is sourced from PubChem (CID 100955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).