N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine

C12H15BrFNO — CID 28725705

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h2,4-5,8,15H,1,3,6-7,9H2
InChIKeyKIGLZOJUDMMELU-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.23
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 28725705) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
PubChem CID28725705
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h2,4-5,8,15H,1,3,6-7,9H2
InChIKeyKIGLZOJUDMMELU-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
CID 43220909
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
CID 106122067
2-[(3-ethenoxypropylamino)methyl]phenol
CID 28725894
N-[(2,4-dimethylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725701
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43242879

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine (CID 28725705) is N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is KIGLZOJUDMMELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-2-16-7-3-6-15-9-10-8-11(13)4-5-12(10)14/h2,4-5,8,15H,1,3,6-7,9H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 288.16 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 28725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).