N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine

C13H20BrFN2 — CID 114559162

IUPACN-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1c(F)cccc1Br
InChIInChI=1S/C13H20BrFN2/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyULUGNZVQEPEXJR-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.02
Rot. Bonds7

About N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 114559162) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID114559162
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1c(F)cccc1Br
InChIInChI=1S/C13H20BrFN2/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyULUGNZVQEPEXJR-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720745
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114165785
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979
2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
CID 114559167
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
N',N'-diethyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17331952
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 114559162) is N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is ULUGNZVQEPEXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-3-17(4-2)9-8-16-10-11-12(14)6-5-7-13(11)15/h5-7,16H,3-4,8-10H2,1-2H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 114559162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).