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

C14H11Br2F2NO — CID 107099987

IUPAC1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H11Br2F2NO/c1-7(19)10-3-2-8(15)5-12(10)20-13-6-9(16)4-11(17)14(13)18/h2-7H,19H2,1H3
InChIKeyGTVYIQCBMRHLHC-UHFFFAOYSA-N
MW407.05 g/mol
LogP5.30
Rot. Bonds3

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

1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine (PubChem CID 107099987) has the molecular formula C14H11Br2F2NO and a molecular weight of 407.05 g/mol. Its IUPAC name is 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
PubChem CID107099987
Molecular FormulaC14H11Br2F2NO
Molecular Weight407.05 g/mol
Exact Mass404.92
IUPAC Name1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H11Br2F2NO/c1-7(19)10-3-2-8(15)5-12(10)20-13-6-9(16)4-11(17)14(13)18/h2-7H,19H2,1H3
InChIKeyGTVYIQCBMRHLHC-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

1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099982
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]ethanamine
CID 82975446
1-[4-bromo-2-(2-methylphenoxy)phenyl]ethanamine
CID 82976080
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365
1-[4-bromo-2-(2-chlorophenoxy)phenyl]ethanamine
CID 82976219
(1S)-1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 104940716
(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine
CID 107099969
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 107100113
(1S)-1-[2-(5-bromo-2,3-difluorophenoxy)-5-fluoro-4-methylphenyl]ethanol
CID 107100172
1-[2-(5-bromo-2,3-difluorophenoxy)-4-pyridinyl]ethanamine
CID 107099915
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine (CID 107099987) is 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine is CC(N)c1ccc(Br)cc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
The InChIKey is GTVYIQCBMRHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2F2NO/c1-7(19)10-3-2-8(15)5-12(10)20-13-6-9(16)4-11(17)14(13)18/h2-7H,19H2,1H3.
What are the key properties of 1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine?
1-[4-bromo-2-(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-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine is sourced from PubChem (CID 107099987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).