2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide

C13H17BrF2N2O — CID 106268754

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-3-17-12(19)8-18(4-2)7-9-11(15)6-5-10(14)13(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyKYHIXGJMAVPUIU-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.69
Rot. Bonds6

About 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide

2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide (PubChem CID 106268754) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
PubChem CID106268754
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrF2N2O/c1-3-17-12(19)8-18(4-2)7-9-11(15)6-5-10(14)13(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyKYHIXGJMAVPUIU-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.69
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-(carboxymethyl)amino]acetic acid
CID 114165830
2-[(4-bromophenyl)methyl-ethylamino]-N-ethylacetamide
CID 54939808
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114165785
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
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
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-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
CID 61067005
2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 82986439
2-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 82986726
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide (CID 106268754) is 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide?
The InChIKey is KYHIXGJMAVPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c1-3-17-12(19)8-18(4-2)7-9-11(15)6-5-10(14)13(9)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide?
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide has a molecular weight of 335.19 g/mol, XLogP of 2.69, 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-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 106268754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).