1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C9H8BrF3N2O3 — CID 114048755

IUPAC1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1cccc(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C9H8BrF3N2O3/c10-8-6(2-1-3-7(8)15(16)17)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyKTDULMXDEQIWLY-UHFFFAOYSA-N
MW329.07 g/mol
LogP2.94
Rot. Bonds5

About 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 114048755) has the molecular formula C9H8BrF3N2O3 and a molecular weight of 329.07 g/mol. Its IUPAC name is 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID114048755
Molecular FormulaC9H8BrF3N2O3
Molecular Weight329.07 g/mol
Exact Mass327.97
IUPAC Name1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1cccc(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C9H8BrF3N2O3/c10-8-6(2-1-3-7(8)15(16)17)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyKTDULMXDEQIWLY-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722991
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712072
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 114048755) is 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is O=[N+]([O-])c1cccc(CNOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is KTDULMXDEQIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O3/c10-8-6(2-1-3-7(8)15(16)17)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2.
What are the key properties of 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 329.07 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 114048755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).