3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile

C16H19FN2O2 — CID 123677433

IUPAC3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile
SMILESCc1ccc(C2OC(C)(C)N(C(=O)CC#N)C2CF)cc1
InChIInChI=1S/C16H19FN2O2/c1-11-4-6-12(7-5-11)15-13(10-17)19(14(20)8-9-18)16(2,3)21-15/h4-7,13,15H,8,10H2,1-3H3
InChIKeyJFSVUYVZIIEUCD-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.88
Rot. Bonds3

About 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile

3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile (PubChem CID 123677433) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile
PubChem CID123677433
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile
SMILESCc1ccc(C2OC(C)(C)N(C(=O)CC#N)C2CF)cc1
InChIInChI=1S/C16H19FN2O2/c1-11-4-6-12(7-5-11)15-13(10-17)19(14(20)8-9-18)16(2,3)21-15/h4-7,13,15H,8,10H2,1-3H3
InChIKeyJFSVUYVZIIEUCD-UHFFFAOYSA-N
XLogP2.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
CID 155532474
1-[(2S,4R,5R)-2,4-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]-2,2,2-trifluoroethanone
CID 15306062
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
(4S,5R)-3-[(2S)-2-fluoro-3-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10826523
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
(4R,5S)-3-[(2R)-2-fluoropropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402826
(4S,5R)-3-(2-fluoroacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 125475916
(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 134905357
(4R,5S)-3-(2-fluorobut-3-enoyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135043643
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4S,5R)-3-[(2S)-2-fluoro-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135056188

Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile (CID 123677433) is 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile is Cc1ccc(C2OC(C)(C)N(C(=O)CC#N)C2CF)cc1.
What is the InChIKey of 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile?
The InChIKey is JFSVUYVZIIEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-11-4-6-12(7-5-11)15-13(10-17)19(14(20)8-9-18)16(2,3)21-15/h4-7,13,15H,8,10H2,1-3H3.
What are the key properties of 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile?
3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile has a molecular weight of 290.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 123677433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).