2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide

C4H5BrF3NO2 — CID 90424362

IUPAC2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
SMILESNC(=O)C(O)(CBr)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-1-3(11,2(9)10)4(6,7)8/h11H,1H2,(H2,9,10)
InChIKeyPBEIICCZAIHQEP-UHFFFAOYSA-N
MW235.99 g/mol
LogP0.16
Rot. Bonds2

About 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide

2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 90424362) has the molecular formula C4H5BrF3NO2 and a molecular weight of 235.99 g/mol. Its IUPAC name is 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID90424362
Molecular FormulaC4H5BrF3NO2
Molecular Weight235.99 g/mol
Exact Mass234.95
IUPAC Name2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
SMILESNC(=O)C(O)(CBr)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO2/c5-1-3(11,2(9)10)4(6,7)8/h11H,1H2,(H2,9,10)
InChIKeyPBEIICCZAIHQEP-UHFFFAOYSA-N
XLogP0.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.99
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide (CID 90424362) is 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide is NC(=O)C(O)(CBr)C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is PBEIICCZAIHQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF3NO2/c5-1-3(11,2(9)10)4(6,7)8/h11H,1H2,(H2,9,10).
What are the key properties of 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide?
2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 235.99 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 90424362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).