2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one

C14H13F3N2O3 — CID 102236311

IUPAC2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccc(C(=O)C(F)(F)F)cc2c(=O)o1
InChIInChI=1S/C14H13F3N2O3/c1-2-3-6-18-13-19-10-5-4-8(11(20)14(15,16)17)7-9(10)12(21)22-13/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyIYCWIQWFVWRURF-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.14
Rot. Bonds5

About 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one

2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one (PubChem CID 102236311) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one
PubChem CID102236311
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccc(C(=O)C(F)(F)F)cc2c(=O)o1
InChIInChI=1S/C14H13F3N2O3/c1-2-3-6-18-13-19-10-5-4-8(11(20)14(15,16)17)7-9(10)12(21)22-13/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyIYCWIQWFVWRURF-UHFFFAOYSA-N
XLogP3.14
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-6-fluoro-3,1-benzoxazin-4-one
CID 102236312
2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
CID 42695236
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661
2-(heptylamino)-3,1-benzoxazin-4-one
CID 54169928
2-(propylamino)-3,1-benzoxazin-4-one
CID 10397988
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
CID 10222144
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
methyl 4-oxo-2-pentan-3-yl-3,1-benzoxazine-6-carboxylate
CID 135044269
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one (CID 102236311) is 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one is CCCCNc1nc2ccc(C(=O)C(F)(F)F)cc2c(=O)o1.
What is the InChIKey of 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one?
The InChIKey is IYCWIQWFVWRURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-3-6-18-13-19-10-5-4-8(11(20)14(15,16)17)7-9(10)12(21)22-13/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one?
2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one has a molecular weight of 314.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 102236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).