N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide

C13H14BrF4NO2 — CID 134005406

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H14BrF4NO2/c1-19(7-9-6-10(14)2-3-11(9)15)12(20)4-5-21-8-13(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyJJWQACIHRGQREI-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.52
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 134005406) has the molecular formula C13H14BrF4NO2 and a molecular weight of 372.16 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID134005406
Molecular FormulaC13H14BrF4NO2
Molecular Weight372.16 g/mol
Exact Mass371.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H14BrF4NO2/c1-19(7-9-6-10(14)2-3-11(9)15)12(20)4-5-21-8-13(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyJJWQACIHRGQREI-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205414
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
N-[(3-aminophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205532
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (CID 134005406) is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is CN(Cc1cc(Br)ccc1F)C(=O)CCOCC(F)(F)F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is JJWQACIHRGQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4NO2/c1-19(7-9-6-10(14)2-3-11(9)15)12(20)4-5-21-8-13(16,17)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 372.16 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 134005406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).