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

C9H8BrF4NO — CID 82722991

IUPAC1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1cccc(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C9H8BrF4NO/c10-8-6(2-1-3-7(8)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeySNKAWPZYQLUCOD-UHFFFAOYSA-N
MW302.06 g/mol
LogP3.17
Rot. Bonds4

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

1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82722991) has the molecular formula C9H8BrF4NO and a molecular weight of 302.06 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82722991
Molecular FormulaC9H8BrF4NO
Molecular Weight302.06 g/mol
Exact Mass300.97
IUPAC Name1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1cccc(CNOCC(F)(F)F)c1Br
InChIInChI=1S/C9H8BrF4NO/c10-8-6(2-1-3-7(8)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeySNKAWPZYQLUCOD-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.06
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711123
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 114048755
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289
1-(5-fluoro-2-methylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 105371326
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121
1-(2,6-difluorophenyl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82723098
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82710639
N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867124
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82723093
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82722991) is 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is Fc1cccc(CNOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is SNKAWPZYQLUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF4NO/c10-8-6(2-1-3-7(8)11)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 302.06 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82722991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).