2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide

C10H9BrF3NO — CID 104513003

IUPAC2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)C(Br)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO/c11-8(9(15)16)5-6-2-1-3-7(4-6)10(12,13)14/h1-4,8H,5H2,(H2,15,16)
InChIKeyMWUQHNOIBRDEPA-UHFFFAOYSA-N
MW296.09 g/mol
LogP2.50
Rot. Bonds3

About 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide

2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 104513003) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID104513003
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)C(Br)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO/c11-8(9(15)16)5-6-2-1-3-7(4-6)10(12,13)14/h1-4,8H,5H2,(H2,15,16)
InChIKeyMWUQHNOIBRDEPA-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide (CID 104513003) is 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide is NC(=O)C(Br)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MWUQHNOIBRDEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-8(9(15)16)5-6-2-1-3-7(4-6)10(12,13)14/h1-4,8H,5H2,(H2,15,16).
What are the key properties of 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide?
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 296.09 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 104513003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).