N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine

C13H19BrFN — CID 81436257

IUPACN-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFN/c1-2-3-4-5-8-16-10-11-6-7-12(14)13(15)9-11/h6-7,9,16H,2-5,8,10H2,1H3
InChIKeyOSRAIKFXVPDZDT-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.26
Rot. Bonds7

About N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine (PubChem CID 81436257) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
PubChem CID81436257
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFN/c1-2-3-4-5-8-16-10-11-6-7-12(14)13(15)9-11/h6-7,9,16H,2-5,8,10H2,1H3
InChIKeyOSRAIKFXVPDZDT-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.26
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-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine (CID 81436257) is N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine?
The InChIKey is OSRAIKFXVPDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-2-3-4-5-8-16-10-11-6-7-12(14)13(15)9-11/h6-7,9,16H,2-5,8,10H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine is sourced from PubChem (CID 81436257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).