1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine

C14H12BrF2NO — CID 106942398

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
SMILESNC(COc1ccccc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NO/c15-10-6-7-11(16)13(14(10)17)12(18)8-19-9-4-2-1-3-5-9/h1-7,12H,8,18H2
InChIKeyAELLODPIIWRBQD-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.81
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine

1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine (PubChem CID 106942398) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
PubChem CID106942398
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
SMILESNC(COc1ccccc1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NO/c15-10-6-7-11(16)13(14(10)17)12(18)8-19-9-4-2-1-3-5-9/h1-7,12H,8,18H2
InChIKeyAELLODPIIWRBQD-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.81
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-phenoxyethanamine
CID 82822133
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
2-(4-bromo-3-fluorophenoxy)-1-phenylethanamine
CID 65203757
[1-(3-bromo-2,6-difluorophenyl)-3-phenoxypropan-2-yl]hydrazine
CID 106270864
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
1-(4-fluorophenyl)-2-phenoxyethanamine;hydrochloride
CID 138991019
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-phenylethanamine
CID 106943100

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine (CID 106942398) is 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine is NC(COc1ccccc1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine?
The InChIKey is AELLODPIIWRBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c15-10-6-7-11(16)13(14(10)17)12(18)8-19-9-4-2-1-3-5-9/h1-7,12H,8,18H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine has a molecular weight of 328.16 g/mol, XLogP of 3.81, 4 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-phenoxyethanamine is sourced from PubChem (CID 106942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).