2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone

C32H36Br2F3N3O6 — CID 158302748

IUPAC2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(Br)C(=O)Br.CC1(C)CN(C(=O)C(F)(F)F)c2ccccc2O1.CC1(C)Oc2ccccc2NC1=O.Nc1ccccc1O
InChIInChI=1S/C12H12F3NO2.C10H11NO2.C6H7NO.C4H6Br2O/c1-11(2)7-16(10(17)12(13,14)15)8-5-3-4-6-9(8)18-11;1-10(2)9(12)11-7-5-3-4-6-8(7)13-10;7-5-3-1-2-4-6(5)8;1-4(2,6)3(5)7/h3-6H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);1-4,8H,7H2;1-2H3
InChIKeyGMRRDFATLNCFOK-UHFFFAOYSA-N
MW775.46 g/mol
LogP7.60
Rot. Bonds1

About 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone

2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 158302748) has the molecular formula C32H36Br2F3N3O6 and a molecular weight of 775.46 g/mol. Its IUPAC name is 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone
PubChem CID158302748
Molecular FormulaC32H36Br2F3N3O6
Molecular Weight775.46 g/mol
Exact Mass773.09
IUPAC Name2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(Br)C(=O)Br.CC1(C)CN(C(=O)C(F)(F)F)c2ccccc2O1.CC1(C)Oc2ccccc2NC1=O.Nc1ccccc1O
InChIInChI=1S/C12H12F3NO2.C10H11NO2.C6H7NO.C4H6Br2O/c1-11(2)7-16(10(17)12(13,14)15)8-5-3-4-6-9(8)18-11;1-10(2)9(12)11-7-5-3-4-6-8(7)13-10;7-5-3-1-2-4-6(5)8;1-4(2,6)3(5)7/h3-6H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);1-4,8H,7H2;1-2H3
InChIKeyGMRRDFATLNCFOK-UHFFFAOYSA-N
XLogP7.60
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.46
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-(2-fluorocyclopropyl)methanone
CID 167790059
cyclopentyl-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 167969671
3-cyclopropyl-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propan-1-one
CID 166227152
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.2]pentan-2-ylmethanone
CID 128861364
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 166389612
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-spiro[2.5]octan-6-ylmethanone
CID 166350560
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686453
[3-(cyclopropylmethyl)cyclobutyl]-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methanone
CID 166350559
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195

Frequently Asked Questions

What is the IUPAC name of 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone (CID 158302748) is 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone is CC(C)(Br)C(=O)Br.CC1(C)CN(C(=O)C(F)(F)F)c2ccccc2O1.CC1(C)Oc2ccccc2NC1=O.Nc1ccccc1O.
What is the InChIKey of 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is GMRRDFATLNCFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2.C10H11NO2.C6H7NO.C4H6Br2O/c1-11(2)7-16(10(17)12(13,14)15)8-5-3-4-6-9(8)18-11;1-10(2)9(12)11-7-5-3-4-6-8(7)13-10;7-5-3-1-2-4-6(5)8;1-4(2,6)3(5)7/h3-6H,7H2,1-2H3;3-6H,1-2H3,(H,11,12);1-4,8H,7H2;1-2H3.
What are the key properties of 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone?
2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 775.46 g/mol, XLogP of 7.60, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminophenol;2-bromo-2-methylpropanoyl bromide;2,2-dimethyl-4H-1,4-benzoxazin-3-one;1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 158302748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).