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

C14H13F3N2O2 — CID 5327788

IUPAC6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIInChI=1S/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)
InChIKeyMCBQSTBDECWUHM-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.25
Rot. Bonds

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

6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 5327788) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID5327788
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIInChI=1S/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)
InChIKeyMCBQSTBDECWUHM-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.25
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-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 5327788) is 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is MCBQSTBDECWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20).
What are the key properties of 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 298.26 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 5327788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).