5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C14H11F4NO2 — CID 5327784

IUPAC5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIInChI=1S/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)
InChIKeyOFYWIXLPRJFUNW-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.80
Rot. Bonds

About 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 5327784) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID5327784
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIInChI=1S/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)
InChIKeyOFYWIXLPRJFUNW-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 5327784) is 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21.
What is the InChIKey of 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is OFYWIXLPRJFUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20).
What are the key properties of 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 301.24 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 5327784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).