(3R)-4,4,4-trichloro-3-hydroxybutanamide

C4H6Cl3NO2 — CID 54113467

IUPAC(3R)-4,4,4-trichloro-3-hydroxybutanamide
SMILESNC(=O)C[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3NO2/c5-4(6,7)2(9)1-3(8)10/h2,9H,1H2,(H2,8,10)/t2-/m1/s1
InChIKeyNIRYVOBXLRWIOX-UWTATZPHSA-N
MW206.46 g/mol
LogP0.59
Rot. Bonds2

About (3R)-4,4,4-trichloro-3-hydroxybutanamide

(3R)-4,4,4-trichloro-3-hydroxybutanamide (PubChem CID 54113467) has the molecular formula C4H6Cl3NO2 and a molecular weight of 206.46 g/mol. Its IUPAC name is (3R)-4,4,4-trichloro-3-hydroxybutanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trichloro-3-hydroxybutanamide
PubChem CID54113467
Molecular FormulaC4H6Cl3NO2
Molecular Weight206.46 g/mol
Exact Mass204.95
IUPAC Name(3R)-4,4,4-trichloro-3-hydroxybutanamide
SMILESNC(=O)C[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3NO2/c5-4(6,7)2(9)1-3(8)10/h2,9H,1H2,(H2,8,10)/t2-/m1/s1
InChIKeyNIRYVOBXLRWIOX-UWTATZPHSA-N
XLogP0.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.46
LogP ≤ 50.59
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 (3R)-4,4,4-trichloro-3-hydroxybutanamide?
The IUPAC name of (3R)-4,4,4-trichloro-3-hydroxybutanamide (CID 54113467) is (3R)-4,4,4-trichloro-3-hydroxybutanamide.
What is the SMILES notation for (3R)-4,4,4-trichloro-3-hydroxybutanamide?
The canonical SMILES for (3R)-4,4,4-trichloro-3-hydroxybutanamide is NC(=O)C[C@@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-4,4,4-trichloro-3-hydroxybutanamide?
The InChIKey is NIRYVOBXLRWIOX-UWTATZPHSA-N. The full InChI is InChI=1S/C4H6Cl3NO2/c5-4(6,7)2(9)1-3(8)10/h2,9H,1H2,(H2,8,10)/t2-/m1/s1.
What are the key properties of (3R)-4,4,4-trichloro-3-hydroxybutanamide?
(3R)-4,4,4-trichloro-3-hydroxybutanamide has a molecular weight of 206.46 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trichloro-3-hydroxybutanamide is sourced from PubChem (CID 54113467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).