N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine

C13H19BrF2N2 — CID 114165785

IUPACN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H19BrF2N2/c1-3-17-7-8-18(4-2)9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyRXDIILWFBXPLED-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.16
Rot. Bonds7

About N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine

N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine (PubChem CID 114165785) has the molecular formula C13H19BrF2N2 and a molecular weight of 321.21 g/mol. Its IUPAC name is N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
PubChem CID114165785
Molecular FormulaC13H19BrF2N2
Molecular Weight321.21 g/mol
Exact Mass320.07
IUPAC NameN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H19BrF2N2/c1-3-17-7-8-18(4-2)9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyRXDIILWFBXPLED-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 106268693
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 114559162
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine (CID 114165785) is N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine is CCNCCN(CC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine?
The InChIKey is RXDIILWFBXPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2/c1-3-17-7-8-18(4-2)9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine?
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine has a molecular weight of 321.21 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine is sourced from PubChem (CID 114165785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).