N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine

C11H16BrFN2 — CID 107951053

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN2/c1-2-14-5-6-15-8-9-3-4-11(13)10(12)7-9/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyPQZIOMJAAZMPBK-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.29
Rot. Bonds6

About N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine

N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine (PubChem CID 107951053) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
PubChem CID107951053
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
SMILESCCNCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN2/c1-2-14-5-6-15-8-9-3-4-11(13)10(12)7-9/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyPQZIOMJAAZMPBK-UHFFFAOYSA-N
XLogP2.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
2-(3-bromo-4-fluorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119507812
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
CID 83111406
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
2-[(3-bromo-4-fluorophenyl)methylamino]-N-ethylacetamide
CID 43398957
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine (CID 107951053) is N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine is CCNCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine?
The InChIKey is PQZIOMJAAZMPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-2-14-5-6-15-8-9-3-4-11(13)10(12)7-9/h3-4,7,14-15H,2,5-6,8H2,1H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine has a molecular weight of 275.16 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine is sourced from PubChem (CID 107951053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).