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

C11H13BrFN — CID 114616722

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFN/c1-8(2)6-14-7-9-3-10(12)5-11(13)4-9/h3-5,14H,1,6-7H2,2H3
InChIKeyAMMJWRFWWMDHDX-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.25
Rot. Bonds4

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

N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114616722) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114616722
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFN/c1-8(2)6-14-7-9-3-10(12)5-11(13)4-9/h3-5,14H,1,6-7H2,2H3
InChIKeyAMMJWRFWWMDHDX-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
[4-[[(3-bromo-5-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 107230838
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79710055
2-acetamido-N-[2-[(3-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 51124080
N-[(3-bromo-5-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 112731993
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
1-(3-bromo-5-fluorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 79710421

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine (CID 114616722) is N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is AMMJWRFWWMDHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8(2)6-14-7-9-3-10(12)5-11(13)4-9/h3-5,14H,1,6-7H2,2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.25, 4 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-methylprop-2-en-1-amine is sourced from PubChem (CID 114616722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).