N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine

C16H17BrFN — CID 79742796

IUPACN-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C16H17BrFN/c1-3-19-10-12-4-6-14(11(2)8-12)15-9-13(17)5-7-16(15)18/h4-9,19H,3,10H2,1-2H3
InChIKeyYGKZGTHAGRWPFA-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.67
Rot. Bonds4

About N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine

N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine (PubChem CID 79742796) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine
PubChem CID79742796
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C16H17BrFN/c1-3-19-10-12-4-6-14(11(2)8-12)15-9-13(17)5-7-16(15)18/h4-9,19H,3,10H2,1-2H3
InChIKeyYGKZGTHAGRWPFA-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]-N-methylmethanamine
CID 79743412
N-[[4-(4-bromophenyl)-3-methylphenyl]methyl]ethanamine
CID 66479837
N-[[4-(2,4-dimethylphenyl)-3-fluorophenyl]methyl]ethanamine
CID 81446751
N-[[4-(2,4-difluoro-5-methylphenyl)-3-fluorophenyl]methyl]ethanamine
CID 81441068
N-[[4-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]ethanamine
CID 106879378
N-[[4-(2-fluoro-4,6-dimethylphenyl)-3-methylphenyl]methyl]ethanamine
CID 106882243
N-[[4-fluoro-3-(2-fluorophenyl)phenyl]methyl]ethanamine
CID 62492408
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114895360
1-(3-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 60705124
1-[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]-N-methylmethanamine
CID 66479816
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine (CID 79742796) is N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine is CCNCc1ccc(-c2cc(Br)ccc2F)c(C)c1.
What is the InChIKey of N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine?
The InChIKey is YGKZGTHAGRWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-3-19-10-12-4-6-14(11(2)8-12)15-9-13(17)5-7-16(15)18/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine?
N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine has a molecular weight of 322.22 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 79742796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).