N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide

C16H15F3N2O3 — CID 5327790

IUPACN-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIInChI=1S/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyHSQYRKSLZCQHJE-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.62
Rot. Bonds1

About N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide

N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide (PubChem CID 5327790) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide
PubChem CID5327790
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC NameN-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIInChI=1S/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyHSQYRKSLZCQHJE-UHFFFAOYSA-N
XLogP3.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide?
The IUPAC name of N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide (CID 5327790) is N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide.
What is the SMILES notation for N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide?
The canonical SMILES for N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2.
What is the InChIKey of N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide?
The InChIKey is HSQYRKSLZCQHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide?
N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide has a molecular weight of 340.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 5327790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).