1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone

C18H15F2NO2 — CID 141000614

IUPAC1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1=NOC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H15F2NO2/c19-15-7-13(8-16(20)10-15)9-17(22)18-14(11-23-21-18)6-12-4-2-1-3-5-12/h1-5,7-8,10,14H,6,9,11H2/t14-/m1/s1
InChIKeyIBNNNRJSUFJQDH-CQSZACIVSA-N
MW315.32 g/mol
LogP3.32
Rot. Bonds5

About 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone

1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone (PubChem CID 141000614) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone
PubChem CID141000614
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)C1=NOC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H15F2NO2/c19-15-7-13(8-16(20)10-15)9-17(22)18-14(11-23-21-18)6-12-4-2-1-3-5-12/h1-5,7-8,10,14H,6,9,11H2/t14-/m1/s1
InChIKeyIBNNNRJSUFJQDH-CQSZACIVSA-N
XLogP3.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone (CID 141000614) is 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone is O=C(Cc1cc(F)cc(F)c1)C1=NOC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone?
The InChIKey is IBNNNRJSUFJQDH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F2NO2/c19-15-7-13(8-16(20)10-15)9-17(22)18-14(11-23-21-18)6-12-4-2-1-3-5-12/h1-5,7-8,10,14H,6,9,11H2/t14-/m1/s1.
What are the key properties of 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone?
1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone has a molecular weight of 315.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-benzyl-4,5-dihydro-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 141000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).