(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide

C12H14Cl3NO2 — CID 2412800

IUPAC(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C[C@H](O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H14Cl3NO2/c1-8(9-5-3-2-4-6-9)16-11(18)7-10(17)12(13,14)15/h2-6,8,10,17H,7H2,1H3,(H,16,18)/t8-,10+/m1/s1
InChIKeyMUVSFWXBIPPSHV-SCZZXKLOSA-N
MW310.61 g/mol
LogP2.98
Rot. Bonds4

About (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide

(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 2412800) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
PubChem CID2412800
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Name(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C[C@H](O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H14Cl3NO2/c1-8(9-5-3-2-4-6-9)16-11(18)7-10(17)12(13,14)15/h2-6,8,10,17H,7H2,1H3,(H,16,18)/t8-,10+/m1/s1
InChIKeyMUVSFWXBIPPSHV-SCZZXKLOSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
2-amino-N-(1-phenylethyl)acetamide
CID 10631169

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide (CID 2412800) is (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide is C[C@@H](NC(=O)C[C@H](O)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is MUVSFWXBIPPSHV-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H14Cl3NO2/c1-8(9-5-3-2-4-6-9)16-11(18)7-10(17)12(13,14)15/h2-6,8,10,17H,7H2,1H3,(H,16,18)/t8-,10+/m1/s1.
What are the key properties of (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide?
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 310.61 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 2412800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).