2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol

C12H16BrF2NO — CID 106268665

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-2-5-16(6-7-17)8-9-11(14)4-3-10(13)12(9)15/h3-4,17H,2,5-8H2,1H3
InChIKeyOVJQLQKKKVAYNP-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.93
Rot. Bonds6

About 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol

2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol (PubChem CID 106268665) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
PubChem CID106268665
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-2-5-16(6-7-17)8-9-11(14)4-3-10(13)12(9)15/h3-4,17H,2,5-8H2,1H3
InChIKeyOVJQLQKKKVAYNP-UHFFFAOYSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-[(2,3,4,5,6-pentafluorophenyl)methyl-propylamino]ethanol
CID 60692253
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-[(3,4-dibromophenyl)methyl-propylamino]ethanol
CID 115880013
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 114166792
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
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
CID 114166335

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol (CID 106268665) is 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol is CCCN(CCO)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol?
The InChIKey is OVJQLQKKKVAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-2-5-16(6-7-17)8-9-11(14)4-3-10(13)12(9)15/h3-4,17H,2,5-8H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol?
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol has a molecular weight of 308.17 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol is sourced from PubChem (CID 106268665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).