2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide

C13H9F3N2O4 — CID 10734010

IUPAC2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide
SMILESCOc1cc(=O)c2cc(NC(=O)C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C13H9F3N2O4/c1-22-10-5-9(19)7-4-6(17-12(21)13(14,15)16)2-3-8(7)18-11(10)20/h2-5H,1H3,(H,17,21)(H,18,20)
InChIKeyBNUQJQFGXDJWDU-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.40
Rot. Bonds2

About 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide

2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide (PubChem CID 10734010) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide
PubChem CID10734010
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide
SMILESCOc1cc(=O)c2cc(NC(=O)C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C13H9F3N2O4/c1-22-10-5-9(19)7-4-6(17-12(21)13(14,15)16)2-3-8(7)18-11(10)20/h2-5H,1H3,(H,17,21)(H,18,20)
InChIKeyBNUQJQFGXDJWDU-UHFFFAOYSA-N
XLogP1.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350
N-(3-amino-2,4-dioxo-1H-quinazolin-6-yl)-2,2,2-trifluoroacetamide
CID 87986445
4-methoxy-N-(2-methyl-4-oxo-1H-quinolin-6-yl)benzamide
CID 39849013
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
2-methoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 108933228
N-(3,5-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 885871
3-methoxy-N-(2-methyl-4-oxo-1H-quinolin-6-yl)benzamide
CID 39848932
2,2,2-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108754281
2,2,2-trifluoro-N-(3-fluoro-4-methylsulfanylphenyl)acetamide
CID 142667086
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
3-methoxy-6,9-dimethyl-1H-1-benzazepine-2,5-dione
CID 10704674

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide (CID 10734010) is 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide is COc1cc(=O)c2cc(NC(=O)C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide?
The InChIKey is BNUQJQFGXDJWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-22-10-5-9(19)7-4-6(17-12(21)13(14,15)16)2-3-8(7)18-11(10)20/h2-5H,1H3,(H,17,21)(H,18,20).
What are the key properties of 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide?
2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide has a molecular weight of 314.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-methoxy-2,5-dioxo-1H-1-benzazepin-7-yl)acetamide is sourced from PubChem (CID 10734010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).