1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C9H8BrF4NO — CID 82723093

IUPAC1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1cc(Br)cc(CNOCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF4NO/c10-7-1-6(2-8(11)3-7)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyCJHRASMENGPLND-UHFFFAOYSA-N
MW302.07 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82723093) has the molecular formula C9H8BrF4NO and a molecular weight of 302.07 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82723093
Molecular FormulaC9H8BrF4NO
Molecular Weight302.07 g/mol
Exact Mass300.97
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFc1cc(Br)cc(CNOCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF4NO/c10-7-1-6(2-8(11)3-7)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyCJHRASMENGPLND-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 ≤ 500302.07
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'}

Analyze 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712089
N-[(3-bromo-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158902
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
1-(5-fluoro-2-methylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 105371326
1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722991
N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115579770
N-[(3-bromo-5-fluorophenyl)methyl]-2-chloro-6-(trifluoromethyl)aniline
CID 79698935
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474589
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylcyclohexan-1-amine
CID 79710408

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82723093) is 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is Fc1cc(Br)cc(CNOCC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is CJHRASMENGPLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF4NO/c10-7-1-6(2-8(11)3-7)4-15-16-5-9(12,13)14/h1-3,15H,4-5H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 302.07 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-(3-bromo-5-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82723093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).