N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine

C15H21BrFN — CID 79709953

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
SMILESFc1cc(Br)cc(CNCCC2CCCCC2)c1
InChIInChI=1S/C15H21BrFN/c16-14-8-13(9-15(17)10-14)11-18-7-6-12-4-2-1-3-5-12/h8-10,12,18H,1-7,11H2
InChIKeyVLBSOJYLJIQMMA-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.65
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine (PubChem CID 79709953) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
PubChem CID79709953
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
SMILESFc1cc(Br)cc(CNCCC2CCCCC2)c1
InChIInChI=1S/C15H21BrFN/c16-14-8-13(9-15(17)10-14)11-18-7-6-12-4-2-1-3-5-12/h8-10,12,18H,1-7,11H2
InChIKeyVLBSOJYLJIQMMA-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.65
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-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515369
N-[(5-bromo-3-pyridinyl)methyl]-2-cyclohexylethanamine
CID 113454132
2,6-dibromo-4-[(2-cyclohexylethylamino)methyl]phenol
CID 107740666
N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115690076
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 79710773
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclohexylethanamine
CID 79710185
1-(3-bromo-5-fluorophenyl)-4-cyclopentyl-N-methylbutan-2-amine
CID 105015590

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine (CID 79709953) is N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine is Fc1cc(Br)cc(CNCCC2CCCCC2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine?
The InChIKey is VLBSOJYLJIQMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c16-14-8-13(9-15(17)10-14)11-18-7-6-12-4-2-1-3-5-12/h8-10,12,18H,1-7,11H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine has a molecular weight of 314.24 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine is sourced from PubChem (CID 79709953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).