1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine

C14H11Br2F2NO — CID 107099982

IUPAC1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2cc(Br)cc(F)c2F)c(Br)c1
InChIInChI=1S/C14H11Br2F2NO/c1-7(19)8-2-3-12(10(16)4-8)20-13-6-9(15)5-11(17)14(13)18/h2-7H,19H2,1H3
InChIKeyPRMVNOUTJISTRF-UHFFFAOYSA-N
MW407.05 g/mol
LogP5.30
Rot. Bonds3

About 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine

1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine (PubChem CID 107099982) has the molecular formula C14H11Br2F2NO and a molecular weight of 407.05 g/mol. Its IUPAC name is 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
PubChem CID107099982
Molecular FormulaC14H11Br2F2NO
Molecular Weight407.05 g/mol
Exact Mass404.92
IUPAC Name1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Oc2cc(Br)cc(F)c2F)c(Br)c1
InChIInChI=1S/C14H11Br2F2NO/c1-7(19)8-2-3-12(10(16)4-8)20-13-6-9(15)5-11(17)14(13)18/h2-7H,19H2,1H3
InChIKeyPRMVNOUTJISTRF-UHFFFAOYSA-N
XLogP5.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.05
LogP ≤ 55.30
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

(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
1-[4-(2,4-dibromophenoxy)-3-fluorophenyl]ethanamine
CID 64719989
1-[2-(5-bromo-2,3-difluorophenoxy)-4-pyridinyl]ethanamine
CID 107099915
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
(1R)-1-[3-bromo-4-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102982249
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100168
(1R)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100127
(1S)-1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]ethanol
CID 107100154
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
CID 107099972

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine (CID 107099982) is 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine is CC(N)c1ccc(Oc2cc(Br)cc(F)c2F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The InChIKey is PRMVNOUTJISTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2F2NO/c1-7(19)8-2-3-12(10(16)4-8)20-13-6-9(15)5-11(17)14(13)18/h2-7H,19H2,1H3.
What are the key properties of 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine has a molecular weight of 407.05 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine is sourced from PubChem (CID 107099982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).