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

C14H11BrCl3NO — CID 78944496

IUPAC(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C14H11BrCl3NO/c1-7(19)8-2-3-13(9(15)4-8)20-14-6-11(17)10(16)5-12(14)18/h2-7H,19H2,1H3/t7-/m1/s1
InChIKeyIBIKPJOVMVGANR-SSDOTTSWSA-N
MW395.51 g/mol
LogP6.22
Rot. Bonds3

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

(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine (PubChem CID 78944496) has the molecular formula C14H11BrCl3NO and a molecular weight of 395.51 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
PubChem CID78944496
Molecular FormulaC14H11BrCl3NO
Molecular Weight395.51 g/mol
Exact Mass392.91
IUPAC Name(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C14H11BrCl3NO/c1-7(19)8-2-3-13(9(15)4-8)20-14-6-11(17)10(16)5-12(14)18/h2-7H,19H2,1H3/t7-/m1/s1
InChIKeyIBIKPJOVMVGANR-SSDOTTSWSA-N
XLogP6.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.22
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-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659040
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
2-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]benzamide
CID 78937730
1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 62911397
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
CID 63533904

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine (CID 78944496) is (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
The InChIKey is IBIKPJOVMVGANR-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H11BrCl3NO/c1-7(19)8-2-3-13(9(15)4-8)20-14-6-11(17)10(16)5-12(14)18/h2-7H,19H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine?
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine has a molecular weight of 395.51 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine is sourced from PubChem (CID 78944496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).