3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine

C16H17BrFNO — CID 79440611

IUPAC3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
SMILESCOc1ccc(Br)c(CC(CN)c2cccc(F)c2)c1
InChIInChI=1S/C16H17BrFNO/c1-20-15-5-6-16(17)12(9-15)7-13(10-19)11-3-2-4-14(18)8-11/h2-6,8-9,13H,7,10,19H2,1H3
InChIKeyTYAMOAAYURCDBB-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.88
Rot. Bonds5

About 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine

3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine (PubChem CID 79440611) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
PubChem CID79440611
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
SMILESCOc1ccc(Br)c(CC(CN)c2cccc(F)c2)c1
InChIInChI=1S/C16H17BrFNO/c1-20-15-5-6-16(17)12(9-15)7-13(10-19)11-3-2-4-14(18)8-11/h2-6,8-9,13H,7,10,19H2,1H3
InChIKeyTYAMOAAYURCDBB-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-methoxyphenyl)-2-(4-bromophenyl)propan-1-amine
CID 79437673
3-(2-bromo-5-methoxyphenyl)-2-(4-chlorophenyl)propan-1-amine
CID 79441367
3-(2-bromo-5-fluorophenyl)-2-(3-methylphenyl)propan-1-amine
CID 79416738
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
CID 79431080
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
3-(5-bromo-2-fluorophenyl)-2-(3-fluorophenyl)propan-1-amine
CID 79440610
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574
2-(2-bromo-5-methoxyphenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 65325112
2-(3,4-difluorophenyl)-3-(2,5-dimethoxyphenyl)propan-1-amine
CID 83973696
1-bromo-2-[3-bromo-2-(2-fluorophenyl)propyl]-4-methoxybenzene
CID 79454075
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
2-(3-bromo-4-fluorophenoxy)-2-(3-fluorophenyl)ethanamine
CID 83232351

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine (CID 79440611) is 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine is COc1ccc(Br)c(CC(CN)c2cccc(F)c2)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine?
The InChIKey is TYAMOAAYURCDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-20-15-5-6-16(17)12(9-15)7-13(10-19)11-3-2-4-14(18)8-11/h2-6,8-9,13H,7,10,19H2,1H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine?
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine has a molecular weight of 338.22 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 79440611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).