N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine

C16H17BrFN — CID 80680387

IUPACN-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
SMILESFc1ccccc1CN(CCBr)Cc1ccccc1
InChIInChI=1S/C16H17BrFN/c17-10-11-19(12-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)18/h1-9H,10-13H2
InChIKeySXZBMDMMVNPXDQ-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.22
Rot. Bonds6

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

N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 80680387) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
PubChem CID80680387
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
SMILESFc1ccccc1CN(CCBr)Cc1ccccc1
InChIInChI=1S/C16H17BrFN/c17-10-11-19(12-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)18/h1-9H,10-13H2
InChIKeySXZBMDMMVNPXDQ-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105409034
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
1-(azetidin-3-yl)-N-benzyl-N-[(2-fluorophenyl)methyl]methanamine
CID 142725284
N'-benzyl-N'-[(5-bromo-2-fluorophenyl)methyl]propane-1,3-diamine
CID 107365337
N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine (CID 80680387) is N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine is Fc1ccccc1CN(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine?
The InChIKey is SXZBMDMMVNPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c17-10-11-19(12-14-6-2-1-3-7-14)13-15-8-4-5-9-16(15)18/h1-9H,10-13H2.
What are the key properties of N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 322.22 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).