1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine

C15H13BrClF2NO — CID 107099972

IUPAC1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2cc(Br)cc(F)c2F)c(Cl)c1
InChIInChI=1S/C15H13BrClF2NO/c1-8(20-2)9-3-4-13(11(17)5-9)21-14-7-10(16)6-12(18)15(14)19/h3-8,20H,1-2H3
InChIKeyLEBAELHULITWJH-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.45
Rot. Bonds4

About 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine

1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine (PubChem CID 107099972) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
PubChem CID107099972
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC Name1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2cc(Br)cc(F)c2F)c(Cl)c1
InChIInChI=1S/C15H13BrClF2NO/c1-8(20-2)9-3-4-13(11(17)5-9)21-14-7-10(16)6-12(18)15(14)19/h3-8,20H,1-2H3
InChIKeyLEBAELHULITWJH-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.45
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-[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
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylethanamine
CID 63269825
1-[4-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 60966128
1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]-N-methylethanamine
CID 63878644
1-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 63532281
1-[4-(5-bromo-2-fluorophenoxy)-3-chlorophenyl]-N-ethylethanamine
CID 114673824
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099982
1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
CID 63533324
(1R)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130690836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine (CID 107099972) is 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine is CNC(C)c1ccc(Oc2cc(Br)cc(F)c2F)c(Cl)c1.
What is the InChIKey of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine?
The InChIKey is LEBAELHULITWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-8(20-2)9-3-4-13(11(17)5-9)21-14-7-10(16)6-12(18)15(14)19/h3-8,20H,1-2H3.
What are the key properties of 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine?
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine has a molecular weight of 376.63 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine is sourced from PubChem (CID 107099972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).