2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile

C17H21FN2O2 — CID 59580299

IUPAC2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile
SMILESCCCCCCC1CN(c2ccc(CC#N)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O2/c1-2-3-4-5-6-15-12-20(17(21)22-15)14-8-7-13(9-10-19)16(18)11-14/h7-8,11,15H,2-6,9,12H2,1H3
InChIKeyTVAZOTDRDXFVDU-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.19
Rot. Bonds7

About 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile

2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile (PubChem CID 59580299) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile
PubChem CID59580299
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile
SMILESCCCCCCC1CN(c2ccc(CC#N)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O2/c1-2-3-4-5-6-15-12-20(17(21)22-15)14-8-7-13(9-10-19)16(18)11-14/h7-8,11,15H,2-6,9,12H2,1H3
InChIKeyTVAZOTDRDXFVDU-UHFFFAOYSA-N
XLogP4.19
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 89014870
5-hexyl-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 22368592
5-dodecyl-3-phenyl-1,3-oxazolidin-2-one
CID 23270939
3-(4-cyclopropylphenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 59580221
(5R)-5-hexyl-3-thiophen-3-yl-1,3-oxazolidin-2-one
CID 124582743
5-hexyl-3-quinazolin-7-yl-1,3-oxazolidin-2-one
CID 59580231
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
5-(3-aminopropyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 115060000
3-(4-amino-3-fluorophenyl)-5-(nitrosomethyl)-1,3-oxazolidin-2-one
CID 142879110

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile (CID 59580299) is 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile is CCCCCCC1CN(c2ccc(CC#N)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile?
The InChIKey is TVAZOTDRDXFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-2-3-4-5-6-15-12-20(17(21)22-15)14-8-7-13(9-10-19)16(18)11-14/h7-8,11,15H,2-6,9,12H2,1H3.
What are the key properties of 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile?
2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile has a molecular weight of 304.37 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 59580299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).