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

C16H25BrF2N2 — CID 106269278

IUPACN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-20(5-2)10-7-11-21(6-3)12-13-15(18)9-8-14(17)16(13)19/h8-9H,4-7,10-12H2,1-3H3
InChIKeyYSBHMNPUKZWIJL-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.28
Rot. Bonds9

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

N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 106269278) has the molecular formula C16H25BrF2N2 and a molecular weight of 363.29 g/mol. Its IUPAC name is N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID106269278
Molecular FormulaC16H25BrF2N2
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC NameN'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-20(5-2)10-7-11-21(6-3)12-13-15(18)9-8-14(17)16(13)19/h8-9H,4-7,10-12H2,1-3H3
InChIKeyYSBHMNPUKZWIJL-UHFFFAOYSA-N
XLogP4.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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]-N,N'-diethylethane-1,2-diamine
CID 114165785
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
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
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (CID 106269278) is N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is YSBHMNPUKZWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrF2N2/c1-4-20(5-2)10-7-11-21(6-3)12-13-15(18)9-8-14(17)16(13)19/h8-9H,4-7,10-12H2,1-3H3.
What are the key properties of N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 363.29 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 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,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 106269278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).