2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide

C10H9BrF3NO2 — CID 104512947

IUPAC2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESNC(=O)C(Br)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H9BrF3NO2/c11-8(9(15)16)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5H2,(H2,15,16)
InChIKeyDYXUKXLKZHNAFY-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.38
Rot. Bonds4

About 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide

2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 104512947) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID104512947
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Name2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESNC(=O)C(Br)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H9BrF3NO2/c11-8(9(15)16)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5H2,(H2,15,16)
InChIKeyDYXUKXLKZHNAFY-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
CID 59432804
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
CID 66042252
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 104512947) is 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide is NC(=O)C(Br)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is DYXUKXLKZHNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c11-8(9(15)16)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5H2,(H2,15,16).
What are the key properties of 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide?
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 312.09 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 104512947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).