2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide

C11H11Cl2FN2O4 — CID 70548487

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccccc1[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C11H11Cl2FN2O4/c12-10(13)11(18)15-7(5-14)9(17)6-3-1-2-4-8(6)16(19)20/h1-4,7,9-10,17H,5H2,(H,15,18)
InChIKeyXXJXSZVKRXNNKZ-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.89
Rot. Bonds6

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide (PubChem CID 70548487) has the molecular formula C11H11Cl2FN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide
PubChem CID70548487
Molecular FormulaC11H11Cl2FN2O4
Molecular Weight325.12 g/mol
Exact Mass324.01
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccccc1[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C11H11Cl2FN2O4/c12-10(13)11(18)15-7(5-14)9(17)6-3-1-2-4-8(6)16(19)20/h1-4,7,9-10,17H,5H2,(H,15,18)
InChIKeyXXJXSZVKRXNNKZ-UHFFFAOYSA-N
XLogP1.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide (CID 70548487) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccccc1[N+](=O)[O-])C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide?
The InChIKey is XXJXSZVKRXNNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O4/c12-10(13)11(18)15-7(5-14)9(17)6-3-1-2-4-8(6)16(19)20/h1-4,7,9-10,17H,5H2,(H,15,18).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 325.12 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(2-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 70548487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).