N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide

C11H12Cl3NO2 — CID 758048

IUPACN-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](O)C(Cl)(Cl)[C@H](Cl)c1ccccc1
InChIInChI=1S/C11H12Cl3NO2/c1-7(16)15-10(17)11(13,14)9(12)8-5-3-2-4-6-8/h2-6,9-10,17H,1H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyDORJKYGYXJDYKI-NXEZZACHSA-N
MW296.58 g/mol
LogP2.59
Rot. Bonds4

About N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide

N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide (PubChem CID 758048) has the molecular formula C11H12Cl3NO2 and a molecular weight of 296.58 g/mol. Its IUPAC name is N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide
PubChem CID758048
Molecular FormulaC11H12Cl3NO2
Molecular Weight296.58 g/mol
Exact Mass294.99
IUPAC NameN-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide
SMILESCC(=O)N[C@H](O)C(Cl)(Cl)[C@H](Cl)c1ccccc1
InChIInChI=1S/C11H12Cl3NO2/c1-7(16)15-10(17)11(13,14)9(12)8-5-3-2-4-6-8/h2-6,9-10,17H,1H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyDORJKYGYXJDYKI-NXEZZACHSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide?
The IUPAC name of N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide (CID 758048) is N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide?
The canonical SMILES for N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide is CC(=O)N[C@H](O)C(Cl)(Cl)[C@H](Cl)c1ccccc1.
What is the InChIKey of N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide?
The InChIKey is DORJKYGYXJDYKI-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12Cl3NO2/c1-7(16)15-10(17)11(13,14)9(12)8-5-3-2-4-6-8/h2-6,9-10,17H,1H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide?
N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide has a molecular weight of 296.58 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-2,2,3-trichloro-1-hydroxy-3-phenylpropyl]acetamide is sourced from PubChem (CID 758048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).