2-bromo-N-(3,3,3-trifluoropropyl)propanamide

C6H9BrF3NO — CID 107905222

IUPAC2-bromo-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(Br)C(=O)NCCC(F)(F)F
InChIInChI=1S/C6H9BrF3NO/c1-4(7)5(12)11-3-2-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyBDYAWWDBHRVMOP-UHFFFAOYSA-N
MW248.04 g/mol
LogP1.84
Rot. Bonds3

About 2-bromo-N-(3,3,3-trifluoropropyl)propanamide

2-bromo-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 107905222) has the molecular formula C6H9BrF3NO and a molecular weight of 248.04 g/mol. Its IUPAC name is 2-bromo-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID107905222
Molecular FormulaC6H9BrF3NO
Molecular Weight248.04 g/mol
Exact Mass246.98
IUPAC Name2-bromo-N-(3,3,3-trifluoropropyl)propanamide
SMILESCC(Br)C(=O)NCCC(F)(F)F
InChIInChI=1S/C6H9BrF3NO/c1-4(7)5(12)11-3-2-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyBDYAWWDBHRVMOP-UHFFFAOYSA-N
XLogP1.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 51.84
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

(2R)-2-amino-4-methyl-N-(3,3,3-trifluoropropyl)pentanamide
CID 104903471
2-bromo-N-(3-fluoropropyl)propanamide
CID 130503981
2-amino-3,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 76988357
N-(2-acetamidoethyl)-2-bromopropanamide
CID 82110777
2-(propan-2-ylamino)-N-(3,3,3-trifluoropropyl)acetamide
CID 63226957
2-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227857
2,2,3,3-tetrafluoro-N-(3,3,3-trifluoropropyl)propanamide
CID 103734095
2-amino-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 63226651
2-bromo-N-but-3-enylpropanamide
CID 107905743
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
5-amino-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851486
2-bromo-N-[2-(tert-butyldisulfanyl)ethyl]propanamide
CID 58970903

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 2-bromo-N-(3,3,3-trifluoropropyl)propanamide (CID 107905222) is 2-bromo-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 2-bromo-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 2-bromo-N-(3,3,3-trifluoropropyl)propanamide is CC(Br)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-bromo-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is BDYAWWDBHRVMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF3NO/c1-4(7)5(12)11-3-2-6(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-bromo-N-(3,3,3-trifluoropropyl)propanamide?
2-bromo-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 248.04 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 107905222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).