N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine

C15H13BrF3NO — CID 107101981

IUPACN-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Oc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C15H13BrF3NO/c1-2-20-8-9-3-11(17)7-12(4-9)21-14-6-10(16)5-13(18)15(14)19/h3-7,20H,2,8H2,1H3
InChIKeyPBTALAQDRIWLTD-UHFFFAOYSA-N
MW360.17 g/mol
LogP4.77
Rot. Bonds5

About N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine

N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine (PubChem CID 107101981) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
PubChem CID107101981
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC NameN-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Oc2cc(Br)cc(F)c2F)c1
InChIInChI=1S/C15H13BrF3NO/c1-2-20-8-9-3-11(17)7-12(4-9)21-14-6-10(16)5-13(18)15(14)19/h3-7,20H,2,8H2,1H3
InChIKeyPBTALAQDRIWLTD-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 54.77
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

N-[[3-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533262
N-[[3-[(5-bromo-3-pyridinyl)oxy]-5-fluorophenyl]methyl]ethanamine
CID 106533485
N-[[3-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533327
N-[[3-(4-ethylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533297
N-[[6-(5-bromo-2,3-difluorophenoxy)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 107101217
N-[[3-fluoro-5-(2-iodophenoxy)phenyl]methyl]ethanamine
CID 106533418
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 107101107
N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 106533376
1-[3-(ethylaminomethyl)-5-fluorophenoxy]-2-methylbutan-2-ol
CID 114492432
3-[3-(ethylaminomethyl)-5-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524943
N-[[2-(3-bromo-5-fluorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 81326230
N-[[5-(5-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 114674259

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine (CID 107101981) is N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine is CCNCc1cc(F)cc(Oc2cc(Br)cc(F)c2F)c1.
What is the InChIKey of N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine?
The InChIKey is PBTALAQDRIWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-2-20-8-9-3-11(17)7-12(4-9)21-14-6-10(16)5-13(18)15(14)19/h3-7,20H,2,8H2,1H3.
What are the key properties of N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine?
N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine has a molecular weight of 360.17 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 107101981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).