1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one

C12H12BrF3N2O2 — CID 123745464

IUPAC1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one
SMILESCC(CN=O)(CC(=O)c1ccc(N)c(Br)c1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O2/c1-11(6-18-20,12(14,15)16)5-10(19)7-2-3-9(17)8(13)4-7/h2-4H,5-6,17H2,1H3
InChIKeyLLIJWVBVMXCPQZ-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.94
Rot. Bonds5

About 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one

1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one (PubChem CID 123745464) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one
PubChem CID123745464
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one
SMILESCC(CN=O)(CC(=O)c1ccc(N)c(Br)c1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O2/c1-11(6-18-20,12(14,15)16)5-10(19)7-2-3-9(17)8(13)4-7/h2-4H,5-6,17H2,1H3
InChIKeyLLIJWVBVMXCPQZ-UHFFFAOYSA-N
XLogP3.94
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(3R)-3-methyl-3-(trifluoromethyl)pentanoyl]benzamide
CID 162589895
1-(4-amino-3-bromophenyl)but-3-yn-1-one
CID 116581965
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116582102
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
4-amino-3-bromo-N-(2,3,3-trimethylbutyl)benzamide
CID 83143162
(4-amino-3-bromophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756821
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258006

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one?
The IUPAC name of 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one (CID 123745464) is 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one?
The canonical SMILES for 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one is CC(CN=O)(CC(=O)c1ccc(N)c(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one?
The InChIKey is LLIJWVBVMXCPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-11(6-18-20,12(14,15)16)5-10(19)7-2-3-9(17)8(13)4-7/h2-4H,5-6,17H2,1H3.
What are the key properties of 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one?
1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one has a molecular weight of 353.14 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one is sourced from PubChem (CID 123745464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).