1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine

C16H16BrF2NO — CID 106943100

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine
SMILESCCOC(c1ccccc1)C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2NO/c1-2-21-16(10-6-4-3-5-7-10)15(20)13-12(18)9-8-11(17)14(13)19/h3-9,15-16H,2,20H2,1H3
InChIKeyAFFKOLLAZNYABJ-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.50
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine

1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine (PubChem CID 106943100) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine
PubChem CID106943100
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine
SMILESCCOC(c1ccccc1)C(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2NO/c1-2-21-16(10-6-4-3-5-7-10)15(20)13-12(18)9-8-11(17)14(13)19/h3-9,15-16H,2,20H2,1H3
InChIKeyAFFKOLLAZNYABJ-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-phenylethanamine
CID 116773344
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
2-ethoxy-1-(2-fluorophenyl)-2-phenylethanamine
CID 116773494
1-(2,3-difluorophenyl)-2-ethoxy-2-phenylethanamine
CID 116773502
2-ethoxy-1-(2-fluoro-5-methylphenyl)-2-phenylethanamine
CID 116773330
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
1-(3,4-difluorophenyl)-2-ethoxy-2-phenylethanol
CID 116757203
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
CID 106942398
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268166
2-ethoxy-1-(2-fluoro-4-methoxyphenyl)-2-phenylethanamine
CID 103395921
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine (CID 106943100) is 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine is CCOC(c1ccccc1)C(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine?
The InChIKey is AFFKOLLAZNYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-21-16(10-6-4-3-5-7-10)15(20)13-12(18)9-8-11(17)14(13)19/h3-9,15-16H,2,20H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine is sourced from PubChem (CID 106943100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).