[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine

C13H9BrCl2FNO — CID 107655084

IUPAC[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)cc(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C13H9BrCl2FNO/c14-10-4-12(16)13(5-11(10)15)19-9-2-7(6-18)1-8(17)3-9/h1-5H,6,18H2
InChIKeyVQSLVBAKBSSJKC-UHFFFAOYSA-N
MW365.03 g/mol
LogP5.15
Rot. Bonds3

About [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine

[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine (PubChem CID 107655084) has the molecular formula C13H9BrCl2FNO and a molecular weight of 365.03 g/mol. Its IUPAC name is [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine
PubChem CID107655084
Molecular FormulaC13H9BrCl2FNO
Molecular Weight365.03 g/mol
Exact Mass362.92
IUPAC Name[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)cc(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C13H9BrCl2FNO/c14-10-4-12(16)13(5-11(10)15)19-9-2-7(6-18)1-8(17)3-9/h1-5H,6,18H2
InChIKeyVQSLVBAKBSSJKC-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.03
LogP ≤ 55.15
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

[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656471
1,2,4-trichloro-5-[3-(chloromethyl)-5-fluorophenoxy]benzene
CID 106530586
[3-fluoro-5-(2,4,5-trichlorophenoxy)phenyl]methanol
CID 106530101
[3-bromo-5-(3-bromo-5-fluorophenoxy)phenyl]methanamine
CID 102814717
[3-(4-chloro-2,6-dimethylphenoxy)-5-fluorophenyl]methanamine
CID 106531191
[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]methanamine
CID 107655066
[3-(aminomethyl)-5-fluorophenoxy]boronic acid
CID 151788480
[4-(4-bromo-2,5-dichlorophenoxy)-3,5-difluorophenyl]methanol
CID 107659098
2-[2-[3-(aminomethyl)-5-fluorophenoxy]phenyl]ethanol
CID 107711745
2-[3-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 106533549
[2-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656480
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine?
The IUPAC name of [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine (CID 107655084) is [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine.
What is the SMILES notation for [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine?
The canonical SMILES for [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine is NCc1cc(F)cc(Oc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine?
The InChIKey is VQSLVBAKBSSJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FNO/c14-10-4-12(16)13(5-11(10)15)19-9-2-7(6-18)1-8(17)3-9/h1-5H,6,18H2.
What are the key properties of [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine?
[3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine has a molecular weight of 365.03 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-2,5-dichlorophenoxy)-5-fluorophenyl]methanamine is sourced from PubChem (CID 107655084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).