(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole

C13H10F7NO — CID 72942282

IUPAC(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C13H10F7NO/c14-11(15,12(16,17)13(18,19)20)10-21-9(7-22-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1
InChIKeyQYFVACRNVSGUMV-VIFPVBQESA-N
MW329.22 g/mol
LogP3.86
Rot. Bonds4

About (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole (PubChem CID 72942282) has the molecular formula C13H10F7NO and a molecular weight of 329.22 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole
PubChem CID72942282
Molecular FormulaC13H10F7NO
Molecular Weight329.22 g/mol
Exact Mass329.07
IUPAC Name(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C13H10F7NO/c14-11(15,12(16,17)13(18,19)20)10-21-9(7-22-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1
InChIKeyQYFVACRNVSGUMV-VIFPVBQESA-N
XLogP3.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole (CID 72942282) is (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole is FC(F)(F)C(F)(F)C(F)(F)C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is QYFVACRNVSGUMV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10F7NO/c14-11(15,12(16,17)13(18,19)20)10-21-9(7-22-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 329.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 72942282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).