N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine

C15H21BrFN — CID 63448345

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
SMILESFc1ccc(CNCCC2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrFN/c16-14-10-13(6-7-15(14)17)11-18-9-8-12-4-2-1-3-5-12/h6-7,10,12,18H,1-5,8-9,11H2
InChIKeyUJKCXIPRSIVGKU-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.65
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine

N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine (PubChem CID 63448345) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
PubChem CID63448345
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
SMILESFc1ccc(CNCCC2CCCCC2)cc1Br
InChIInChI=1S/C15H21BrFN/c16-14-10-13(6-7-15(14)17)11-18-9-8-12-4-2-1-3-5-12/h6-7,10,12,18H,1-5,8-9,11H2
InChIKeyUJKCXIPRSIVGKU-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

2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639618
N-[(4-chlorophenyl)methyl]-2-cyclohexylethanamine
CID 63448624
2,6-dibromo-4-[(2-cyclohexylethylamino)methyl]phenol
CID 107740666
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953
3-[[(3-bromo-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699874
1-(3-bromo-4-fluorophenyl)-4-cyclopentylbutan-2-amine
CID 115818846
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
2-cyclobutyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115690076
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
4-[5-[(2-cyclohexylethylamino)methyl]-2-fluorophenyl]benzamide;hydrochloride
CID 68605128
3-bromo-N-(2-cyclohexylethyl)-4-fluorobenzamide
CID 107951613

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine (CID 63448345) is N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine is Fc1ccc(CNCCC2CCCCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine?
The InChIKey is UJKCXIPRSIVGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c16-14-10-13(6-7-15(14)17)11-18-9-8-12-4-2-1-3-5-12/h6-7,10,12,18H,1-5,8-9,11H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine?
N-[(3-bromo-4-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-4-fluorophenyl)methyl]-2-cyclohexylethanamine is sourced from PubChem (CID 63448345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).