6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C13H11F3N2O2 — CID 5327787

IUPAC6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIInChI=1S/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)
InChIKeyBQUZOZSWZGUOGM-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.00
Rot. Bonds

About 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 5327787) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID5327787
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIInChI=1S/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)
InChIKeyBQUZOZSWZGUOGM-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 5327787) is 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is BQUZOZSWZGUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19).
What are the key properties of 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 284.24 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 5327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).