2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide

C11H10Cl2F2N2O4 — CID 70536081

IUPAC2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide
SMILESO=C(NC(O)(CCF)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl
InChIInChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)9(18)16-10(19,5-6-14)7-1-3-8(4-2-7)17(20)21/h1-4,19H,5-6H2,(H,16,18)
InChIKeyKCNDSDMQRZFXGP-UHFFFAOYSA-N
MW343.11 g/mol
LogP2.32
Rot. Bonds6

About 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide

2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide (PubChem CID 70536081) has the molecular formula C11H10Cl2F2N2O4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide
PubChem CID70536081
Molecular FormulaC11H10Cl2F2N2O4
Molecular Weight343.11 g/mol
Exact Mass342.00
IUPAC Name2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide
SMILESO=C(NC(O)(CCF)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl
InChIInChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)9(18)16-10(19,5-6-14)7-1-3-8(4-2-7)17(20)21/h1-4,19H,5-6H2,(H,16,18)
InChIKeyKCNDSDMQRZFXGP-UHFFFAOYSA-N
XLogP2.32
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide?
The IUPAC name of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide (CID 70536081) is 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide.
What is the SMILES notation for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide?
The canonical SMILES for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide is O=C(NC(O)(CCF)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl.
What is the InChIKey of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide?
The InChIKey is KCNDSDMQRZFXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)9(18)16-10(19,5-6-14)7-1-3-8(4-2-7)17(20)21/h1-4,19H,5-6H2,(H,16,18).
What are the key properties of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide?
2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide has a molecular weight of 343.11 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide is sourced from PubChem (CID 70536081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).