2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide

C13H18BrFN2O — CID 106344381

IUPAC2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide
SMILESCC(NC(C(N)=O)C(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-7(2)12(13(16)18)17-8(3)10-5-4-9(15)6-11(10)14/h4-8,12,17H,1-3H3,(H2,16,18)
InChIKeyZKLDCPISHLLISF-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.75
Rot. Bonds5

About 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide

2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide (PubChem CID 106344381) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide
PubChem CID106344381
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide
SMILESCC(NC(C(N)=O)C(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-7(2)12(13(16)18)17-8(3)10-5-4-9(15)6-11(10)14/h4-8,12,17H,1-3H3,(H2,16,18)
InChIKeyZKLDCPISHLLISF-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,4-dibromophenyl)ethylamino]-3-methylbutanamide
CID 106344290
2-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-3-methylbutanamide
CID 106344408
(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 115722179
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 113261992
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]-3-methylbutanamide
CID 106344464
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
3-[1-(2-bromo-4-fluorophenyl)ethylamino]benzamide
CID 103935912
3-methyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]butanamide
CID 106344280
2-N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103778387
(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 103775505

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide?
The IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide (CID 106344381) is 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide?
The canonical SMILES for 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide is CC(NC(C(N)=O)C(C)C)c1ccc(F)cc1Br.
What is the InChIKey of 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide?
The InChIKey is ZKLDCPISHLLISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-7(2)12(13(16)18)17-8(3)10-5-4-9(15)6-11(10)14/h4-8,12,17H,1-3H3,(H2,16,18).
What are the key properties of 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide?
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide has a molecular weight of 317.20 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide is sourced from PubChem (CID 106344381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).