N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine

C13H18BrF2N — CID 106268403

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-8-17(4-2)9-10-12(15)7-6-11(14)13(10)16/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGBUYIGQOFJKTKO-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.35
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine (PubChem CID 106268403) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
PubChem CID106268403
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-8-17(4-2)9-10-12(15)7-6-11(14)13(10)16/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGBUYIGQOFJKTKO-UHFFFAOYSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
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-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 106268693
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine (CID 106268403) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine is CCCCN(CC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine?
The InChIKey is GBUYIGQOFJKTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-5-8-17(4-2)9-10-12(15)7-6-11(14)13(10)16/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 106268403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).