2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine

C14H11BrF3NO — CID 107102021

IUPAC2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C14H11BrF3NO/c15-9-6-11(17)14(18)13(7-9)20-12-2-1-8(3-4-19)5-10(12)16/h1-2,5-7H,3-4,19H2
InChIKeyLNUSODXCIZUGBB-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine

2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine (PubChem CID 107102021) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
PubChem CID107102021
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C14H11BrF3NO/c15-9-6-11(17)14(18)13(7-9)20-12-2-1-8(3-4-19)5-10(12)16/h1-2,5-7H,3-4,19H2
InChIKeyLNUSODXCIZUGBB-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.16
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

2-[4-(4-bromo-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 55238749
2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
CID 107102003
2-[4-(4-bromo-2-fluorophenoxy)-3-methylphenyl]ethanamine
CID 55238939
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
2-[4-(2-ethoxyphenoxy)-3-fluorophenyl]ethanamine
CID 63817515
[4-bromo-2-(4-bromo-2-fluorophenoxy)phenyl]methanamine
CID 43365001
[5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107879103
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310
(E)-4-(5-bromo-2,3-difluorophenoxy)but-2-en-1-amine
CID 107099666
[3-(5-bromo-2,3-difluorophenoxy)-2-pyridinyl]methanamine
CID 107097306

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine?
The IUPAC name of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine (CID 107102021) is 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine?
The canonical SMILES for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine is NCCc1ccc(Oc2cc(Br)cc(F)c2F)c(F)c1.
What is the InChIKey of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine?
The InChIKey is LNUSODXCIZUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-9-6-11(17)14(18)13(7-9)20-12-2-1-8(3-4-19)5-10(12)16/h1-2,5-7H,3-4,19H2.
What are the key properties of 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine?
2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine has a molecular weight of 346.15 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2,3-difluorophenoxy)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 107102021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).