1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine

C9H9BrF3NO — CID 58611144

IUPAC1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(N)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-15-8(14,9(11,12)13)6-3-2-4-7(10)5-6/h2-5H,14H2,1H3
InChIKeyMMMVEOKWHLECFV-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.77
Rot. Bonds2

About 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine

1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine (PubChem CID 58611144) has the molecular formula C9H9BrF3NO and a molecular weight of 284.07 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine
PubChem CID58611144
Molecular FormulaC9H9BrF3NO
Molecular Weight284.07 g/mol
Exact Mass282.98
IUPAC Name1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine
SMILESCOC(N)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-15-8(14,9(11,12)13)6-3-2-4-7(10)5-6/h2-5H,14H2,1H3
InChIKeyMMMVEOKWHLECFV-UHFFFAOYSA-N
XLogP2.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-methoxy-1-phenylethanamine
CID 12164756
alpha-(Trifluoromethyl)-alpha-methoxy-4-bromobenzenemethanamine
CID 58611142
1-Phenyl-1-(1,2,2-trifluoroethoxy)ethanamine
CID 67504449
1-Phenyl-1-(2,2,2-trifluoroethoxy)ethanamine
CID 67504450
1-Amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
CID 123569590
(1S)-1-amino-1-(4-bromophenyl)-2,2,2-trifluoroethanol
CID 130284613
1-Bromo-3-(3,3,3-trifluoro-1-methoxypropyl)benzene
CID 156763356
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687593
(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol
CID 172710199
(1R)-1-amino-1-(5-bromo-2,4-difluorophenyl)-2,2-difluorobutan-1-ol
CID 177711635
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 177714920

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine?
The IUPAC name of 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine (CID 58611144) is 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine?
The canonical SMILES for 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine is COC(N)(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine?
The InChIKey is MMMVEOKWHLECFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c1-15-8(14,9(11,12)13)6-3-2-4-7(10)5-6/h2-5H,14H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine?
1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine has a molecular weight of 284.07 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,2,2-trifluoro-1-methoxyethanamine is sourced from PubChem (CID 58611144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).