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

C14H12F2N2O2 — CID 125494799

IUPAC(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
SMILESN#C[C@@H](c1cccc(F)c1F)[C@H](CCO)c1cnco1
InChIInChI=1S/C14H12F2N2O2/c15-12-3-1-2-10(14(12)16)11(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-9,11,19H,4-5H2/t9-,11+/m0/s1
InChIKeySQUIAYYAEHEERP-GXSJLCMTSA-N
MW278.26 g/mol
LogP2.73
Rot. Bonds5

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

(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile (PubChem CID 125494799) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile.

Molecular Properties

Compound Name(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
PubChem CID125494799
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
SMILESN#C[C@@H](c1cccc(F)c1F)[C@H](CCO)c1cnco1
InChIInChI=1S/C14H12F2N2O2/c15-12-3-1-2-10(14(12)16)11(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-9,11,19H,4-5H2/t9-,11+/m0/s1
InChIKeySQUIAYYAEHEERP-GXSJLCMTSA-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

(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495080
(2R,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495077
2-bromo-2-(2,3-difluorophenyl)acetonitrile
CID 83086922
(3S)-3-amino-3-(2,3-difluorophenyl)propan-1-ol;hydrochloride
CID 171223730
2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
CID 90479965
(2S,3R)-3-(2,5-difluorophenyl)-5-hydroxy-2-(1,3-oxazol-4-yl)pentanenitrile
CID 125493090
(2S,3S)-3-(6-fluoro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488082
4-amino-4-(2,3-difluorophenyl)butan-1-ol
CID 170171841
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
2-(2,3-difluorophenyl)-2-(ethylamino)acetonitrile
CID 63668597
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?
The IUPAC name of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile (CID 125494799) is (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile.
What is the SMILES notation for (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?
The canonical SMILES for (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile is N#C[C@@H](c1cccc(F)c1F)[C@H](CCO)c1cnco1.
What is the InChIKey of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?
The InChIKey is SQUIAYYAEHEERP-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-12-3-1-2-10(14(12)16)11(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-9,11,19H,4-5H2/t9-,11+/m0/s1.
What are the key properties of (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile?
(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-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 (2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile is sourced from PubChem (CID 125494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).