3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile

C14H11ClFN3O — CID 1473179

IUPAC3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
SMILESCN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C14H11ClFN3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/b7-6+
InChIKeyJKXOSLJLEBNRBI-VOTSOKGWSA-N
MW291.71 g/mol
LogP3.54
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile

3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile (PubChem CID 1473179) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
PubChem CID1473179
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
SMILESCN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C14H11ClFN3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/b7-6+
InChIKeyJKXOSLJLEBNRBI-VOTSOKGWSA-N
XLogP3.54
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbothioamide
CID 2780924
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
CID 2736581
3-(2-Chlorophenyl)-5-[2-(dimethylamino)-1-formylvinyl]-4-isoxazolecarbonitrile
CID 1486173
3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 1476881
Methyl 3-(2-chlorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarboxylate
CID 1476895
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](phenyl)methanone
CID 2805172
4-(2,6-Dichlorobenzyl)-3,5-dimethylisoxazole
CID 613144
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](4-fluorophenyl)methanone
CID 2805189
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]-3-(dimethylamino)prop-2-en-1-one
CID 5704220
3-(2,6-dichlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 1476919
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile
CID 2736580
3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2736583

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile (CID 1473179) is 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile is CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile?
The InChIKey is JKXOSLJLEBNRBI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/b7-6+.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile?
3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile has a molecular weight of 291.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 1473179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).