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

C16H17BrFN — CID 78910576

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFN/c1-12-4-2-3-5-13(12)8-9-19-11-14-6-7-15(17)10-16(14)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyCFRJEQXCCVGNSF-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.23
Rot. Bonds5

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

N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine (PubChem CID 78910576) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
PubChem CID78910576
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFN/c1-12-4-2-3-5-13(12)8-9-19-11-14-6-7-15(17)10-16(14)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyCFRJEQXCCVGNSF-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
4-bromo-2-fluoro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 26927952
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911495
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
N-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-6-methylaniline
CID 63448170
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine (CID 78910576) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine is Cc1ccccc1CCNCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
The InChIKey is CFRJEQXCCVGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-12-4-2-3-5-13(12)8-9-19-11-14-6-7-15(17)10-16(14)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine has a molecular weight of 322.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 78910576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).