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

C13H18BrFN2O — CID 114068412

IUPAC3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-3-16-13(18)6-7-17-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyHFJLGWMYWFOMRP-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.77
Rot. Bonds6

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

3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide (PubChem CID 114068412) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
PubChem CID114068412
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O/c1-3-16-13(18)6-7-17-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyHFJLGWMYWFOMRP-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
N-ethyl-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 81347490
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103777824
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
1-(2-bromo-4-fluorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 103901299
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
1-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 106284625
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide?
The IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide (CID 114068412) is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide.
What is the SMILES notation for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide?
The canonical SMILES for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide is CCNC(=O)CCNC(C)c1ccc(F)cc1Br.
What is the InChIKey of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide?
The InChIKey is HFJLGWMYWFOMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-3-16-13(18)6-7-17-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide?
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide has a molecular weight of 317.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide is sourced from PubChem (CID 114068412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).