2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine

C17H19BrFNO — CID 105351352

IUPAC2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccc(COc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFNO/c1-2-20-10-9-13-3-5-14(6-4-13)12-21-17-11-15(18)7-8-16(17)19/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyVWFAKWLSVJGUSC-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.32
Rot. Bonds7

About 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine

2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine (PubChem CID 105351352) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
PubChem CID105351352
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccc(COc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFNO/c1-2-20-10-9-13-3-5-14(6-4-13)12-21-17-11-15(18)7-8-16(17)19/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyVWFAKWLSVJGUSC-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 114676958
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 114676831
2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
CID 107101528
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 114677020
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457986
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 114674405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine?
The IUPAC name of 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine (CID 105351352) is 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine is CCNCCc1ccc(COc2cc(Br)ccc2F)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine?
The InChIKey is VWFAKWLSVJGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-20-10-9-13-3-5-14(6-4-13)12-21-17-11-15(18)7-8-16(17)19/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine?
2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine has a molecular weight of 352.25 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 105351352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).