N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

C19H18Cl2FNO3 — CID 58631081

IUPACN-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESCC(=O)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H18Cl2FNO3/c1-11(24)12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)23-19(26)18(20)21/h2-9,16-18,25H,10H2,1H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyRUDXKBIZTNGMJT-IAGOWNOFSA-N
MW398.26 g/mol
LogP3.85
Rot. Bonds7

About N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 58631081) has the molecular formula C19H18Cl2FNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID58631081
Molecular FormulaC19H18Cl2FNO3
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC NameN-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESCC(=O)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)cc1
InChIInChI=1S/C19H18Cl2FNO3/c1-11(24)12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)23-19(26)18(20)21/h2-9,16-18,25H,10H2,1H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyRUDXKBIZTNGMJT-IAGOWNOFSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 58631081) is N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is CC(=O)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is RUDXKBIZTNGMJT-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18Cl2FNO3/c1-11(24)12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(25)16(10-22)23-19(26)18(20)21/h2-9,16-18,25H,10H2,1H3,(H,23,26)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 398.26 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 58631081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).