2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide

C13H16BrF3N2O2 — CID 107342252

IUPAC2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF3N2O2/c1-3-18-12(20)8(2)19-7-9-4-5-11(10(14)6-9)21-13(15,16)17/h4-6,8,19H,3,7H2,1-2H3,(H,18,20)
InChIKeyQQTUJVQVGRVSGE-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.96
Rot. Bonds6

About 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide (PubChem CID 107342252) has the molecular formula C13H16BrF3N2O2 and a molecular weight of 369.18 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
PubChem CID107342252
Molecular FormulaC13H16BrF3N2O2
Molecular Weight369.18 g/mol
Exact Mass368.03
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF3N2O2/c1-3-18-12(20)8(2)19-7-9-4-5-11(10(14)6-9)21-13(15,16)17/h4-6,8,19H,3,7H2,1-2H3,(H,18,20)
InChIKeyQQTUJVQVGRVSGE-UHFFFAOYSA-N
XLogP2.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylamino]-N-ethylpropanamide
CID 66471990
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 107342451
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylsulfanylbutan-2-amine
CID 107342509
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
CID 43221804
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
N-tert-butyl-2-[(3,4-dibromophenyl)methylamino]propanamide
CID 115693123
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 105401683

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide (CID 107342252) is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide is CCNC(=O)C(C)NCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide?
The InChIKey is QQTUJVQVGRVSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O2/c1-3-18-12(20)8(2)19-7-9-4-5-11(10(14)6-9)21-13(15,16)17/h4-6,8,19H,3,7H2,1-2H3,(H,18,20).
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide?
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide has a molecular weight of 369.18 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide is sourced from PubChem (CID 107342252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).