2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide

C12H13Cl2F2NO5S — CID 89279159

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](OO)c1ccc(S(=O)(=O)CF)cc1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2F2NO5S/c13-11(14)12(18)17-9(5-15)10(22-19)7-1-3-8(4-2-7)23(20,21)6-16/h1-4,9-11,19H,5-6H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyZVDYSKUCAHXGKQ-NXEZZACHSA-N
MW392.21 g/mol
LogP2.18
Rot. Bonds8

About 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide (PubChem CID 89279159) has the molecular formula C12H13Cl2F2NO5S and a molecular weight of 392.21 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
PubChem CID89279159
Molecular FormulaC12H13Cl2F2NO5S
Molecular Weight392.21 g/mol
Exact Mass390.99
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](OO)c1ccc(S(=O)(=O)CF)cc1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2F2NO5S/c13-11(14)12(18)17-9(5-15)10(22-19)7-1-3-8(4-2-7)23(20,21)6-16/h1-4,9-11,19H,5-6H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyZVDYSKUCAHXGKQ-NXEZZACHSA-N
XLogP2.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide (CID 89279159) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](OO)c1ccc(S(=O)(=O)CF)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide?
The InChIKey is ZVDYSKUCAHXGKQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO5S/c13-11(14)12(18)17-9(5-15)10(22-19)7-1-3-8(4-2-7)23(20,21)6-16/h1-4,9-11,19H,5-6H2,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide has a molecular weight of 392.21 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide is sourced from PubChem (CID 89279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).