(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile

C14H12F2N2O2 — CID 125493090

IUPAC(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile
SMILESN#C[C@H](c1cocn1)[C@@H](CCO)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2/c15-9-1-2-13(16)11(5-9)10(3-4-19)12(6-17)14-7-20-8-18-14/h1-2,5,7-8,10,12,19H,3-4H2/t10-,12-/m0/s1
InChIKeyAMOSBECFKGJTLN-JQWIXIFHSA-N
MW278.26 g/mol
LogP2.73
Rot. Bonds5

About (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile

(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile (PubChem CID 125493090) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile
PubChem CID125493090
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile
SMILESN#C[C@H](c1cocn1)[C@@H](CCO)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O2/c15-9-1-2-13(16)11(5-9)10(3-4-19)12(6-17)14-7-20-8-18-14/h1-2,5,7-8,10,12,19H,3-4H2/t10-,12-/m0/s1
InChIKeyAMOSBECFKGJTLN-JQWIXIFHSA-N
XLogP2.73
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
4-chloro-4-(2,5-difluorophenyl)butan-1-ol
CID 82367002
(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
CID 125494799
(2S)-2-amino-2-(2,5-difluorophenyl)acetonitrile
CID 51887355
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
2-(2,5-difluorophenyl)-2-ethoxyacetonitrile
CID 66071519
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
(2S,3S)-3-(6-fluoro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488082
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile?
The IUPAC name of (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile (CID 125493090) is (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile.
What is the SMILES notation for (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile?
The canonical SMILES for (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile is N#C[C@H](c1cocn1)[C@@H](CCO)c1cc(F)ccc1F.
What is the InChIKey of (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile?
The InChIKey is AMOSBECFKGJTLN-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-9-1-2-13(16)11(5-9)10(3-4-19)12(6-17)14-7-20-8-18-14/h1-2,5,7-8,10,12,19H,3-4H2/t10-,12-/m0/s1.
What are the key properties of (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile?
(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile has a molecular weight of 278.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile is sourced from PubChem (CID 125493090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).