2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine

C16H17BrFNO — CID 105350409

IUPAC2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(18)8-15(16)17/h2-8,11H,9-10,19H2,1H3
InChIKeyIVVXABRXRJAYFE-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine

2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine (PubChem CID 105350409) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
PubChem CID105350409
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C16H17BrFNO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(18)8-15(16)17/h2-8,11H,9-10,19H2,1H3
InChIKeyIVVXABRXRJAYFE-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
2-[4-[(3-fluorophenoxy)methyl]phenyl]propan-1-amine
CID 105350731
3-(2-bromo-4-fluorophenoxy)-2-methylpropan-1-amine
CID 43531039
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
1-[3-bromo-4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421985
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351399
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine?
The IUPAC name of 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine (CID 105350409) is 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine?
The canonical SMILES for 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine is CC(CN)c1ccc(COc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine?
The InChIKey is IVVXABRXRJAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(18)8-15(16)17/h2-8,11H,9-10,19H2,1H3.
What are the key properties of 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine?
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine is sourced from PubChem (CID 105350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).