2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide

C13H7F3N2O4 — CID 139223115

IUPAC2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
SMILESCc1ccc2oc(=O)c3c(NC(=O)C(F)(F)F)noc3c2c1
InChIInChI=1S/C13H7F3N2O4/c1-5-2-3-7-6(4-5)9-8(11(19)21-7)10(18-22-9)17-12(20)13(14,15)16/h2-4H,1H3,(H,17,18,20)
InChIKeyYGWJFWKQKLAKDR-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.74
Rot. Bonds1

About 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide

2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide (PubChem CID 139223115) has the molecular formula C13H7F3N2O4 and a molecular weight of 312.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
PubChem CID139223115
Molecular FormulaC13H7F3N2O4
Molecular Weight312.20 g/mol
Exact Mass312.04
IUPAC Name2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
SMILESCc1ccc2oc(=O)c3c(NC(=O)C(F)(F)F)noc3c2c1
InChIInChI=1S/C13H7F3N2O4/c1-5-2-3-7-6(4-5)9-8(11(19)21-7)10(18-22-9)17-12(20)13(14,15)16/h2-4H,1H3,(H,17,18,20)
InChIKeyYGWJFWKQKLAKDR-UHFFFAOYSA-N
XLogP2.74
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[(5-Methylisoxazol-3-yl)amino]carbonyl}phenyl octanoate
CID 3482159
4-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl acetate
CID 742609
2,2,2-trifluoro-N-(4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
CID 139223114
[2-[[5-(Trifluoromethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
CID 49819544
[2-[[4-Methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
CID 49819546
[4-[[5-(2,2,2-Trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
CID 59581489
[2-Methyl-6-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]carbamoyl]phenyl] acetate
CID 117710115
3-Amino-4h-chromeno-[3,4-d]isoxazol-4-one
CID 102391868
N-(5-methylisoxazol-3-yl)-4-oxo-4H-chromene-3-carboxamide
CID 5151594
[2-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl] acetate
CID 787305
3-Amino-8-methylchromeno[3,4-d][1,2]oxazol-4-one
CID 49766112
N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
CID 49766113

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide (CID 139223115) is 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide is Cc1ccc2oc(=O)c3c(NC(=O)C(F)(F)F)noc3c2c1.
What is the InChIKey of 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide?
The InChIKey is YGWJFWKQKLAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4/c1-5-2-3-7-6(4-5)9-8(11(19)21-7)10(18-22-9)17-12(20)13(14,15)16/h2-4H,1H3,(H,17,18,20).
What are the key properties of 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide?
2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide has a molecular weight of 312.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(8-methyl-4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide is sourced from PubChem (CID 139223115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).