1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone

C13H10F3N3O4 — CID 134907974

IUPAC1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-18(2)12-9(10(20)13(14,15)16)17-11(23-12)7-3-5-8(6-4-7)19(21)22/h3-6H,1-2H3
InChIKeyYGSQMQIYYGQARZ-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.06
Rot. Bonds4

About 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone

1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 134907974) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID134907974
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3N3O4/c1-18(2)12-9(10(20)13(14,15)16)17-11(23-12)7-3-5-8(6-4-7)19(21)22/h3-6H,1-2H3
InChIKeyYGSQMQIYYGQARZ-UHFFFAOYSA-N
XLogP3.06
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-N,N-dimethyl-2-(4-nitrophenyl)-1,3-oxazol-5-amine
CID 4961327
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
CID 136799712
butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 2739028
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 89406475
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone (CID 134907974) is 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone is CN(C)c1oc(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)C(F)(F)F.
What is the InChIKey of 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is YGSQMQIYYGQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-18(2)12-9(10(20)13(14,15)16)17-11(23-12)7-3-5-8(6-4-7)19(21)22/h3-6H,1-2H3.
What are the key properties of 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone?
1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 329.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 134907974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).