[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine

C16H17BrFNO2 — CID 43531037

IUPAC[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO2/c17-15-10-13(18)4-7-16(15)21-9-1-8-20-14-5-2-12(11-19)3-6-14/h2-7,10H,1,8-9,11,19H2
InChIKeyHPTDFWXIEGPHMD-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.89
Rot. Bonds7

About [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine

[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine (PubChem CID 43531037) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
PubChem CID43531037
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO2/c17-15-10-13(18)4-7-16(15)21-9-1-8-20-14-5-2-12(11-19)3-6-14/h2-7,10H,1,8-9,11,19H2
InChIKeyHPTDFWXIEGPHMD-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 104706837
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
[4-[2-(5-fluoro-2-methylphenoxy)ethoxy]phenyl]methanamine
CID 102980810
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
[4-[2-(5-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 114671943
[4-[2-(3-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43254110
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255804
[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 20989786
[4-[3-(2-fluoro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 64856154
2-[4-[2-(2-chloro-4-fluorophenoxy)ethoxy]phenyl]ethanamine
CID 60971172

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine (CID 43531037) is [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine is NCc1ccc(OCCCOc2ccc(F)cc2Br)cc1.
What is the InChIKey of [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine?
The InChIKey is HPTDFWXIEGPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c17-15-10-13(18)4-7-16(15)21-9-1-8-20-14-5-2-12(11-19)3-6-14/h2-7,10H,1,8-9,11,19H2.
What are the key properties of [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine?
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine has a molecular weight of 354.22 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 43531037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).