2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide

C15H12Cl2F3N3O4 — CID 88598718

IUPAC2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C(Cl)Cl.O=CCC(=O)Nc1ncco1
InChIInChI=1S/C9H6Cl2F3NO.C6H6N2O3/c10-7(11)8(16)15-6-4-2-1-3-5(6)9(12,13)14;9-3-1-5(10)8-6-7-2-4-11-6/h1-4,7H,(H,15,16);2-4H,1H2,(H,7,8,10)
InChIKeyMJWMZEBTWYUDFU-UHFFFAOYSA-N
MW426.18 g/mol
LogP3.65
Rot. Bonds5

About 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide

2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide (PubChem CID 88598718) has the molecular formula C15H12Cl2F3N3O4 and a molecular weight of 426.18 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide
PubChem CID88598718
Molecular FormulaC15H12Cl2F3N3O4
Molecular Weight426.18 g/mol
Exact Mass425.02
IUPAC Name2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C(Cl)Cl.O=CCC(=O)Nc1ncco1
InChIInChI=1S/C9H6Cl2F3NO.C6H6N2O3/c10-7(11)8(16)15-6-4-2-1-3-5(6)9(12,13)14;9-3-1-5(10)8-6-7-2-4-11-6/h1-4,7H,(H,15,16);2-4H,1H2,(H,7,8,10)
InChIKeyMJWMZEBTWYUDFU-UHFFFAOYSA-N
XLogP3.65
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide?
The IUPAC name of 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide (CID 88598718) is 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide.
What is the SMILES notation for 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide?
The canonical SMILES for 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide is O=C(Nc1ccccc1C(F)(F)F)C(Cl)Cl.O=CCC(=O)Nc1ncco1.
What is the InChIKey of 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide?
The InChIKey is MJWMZEBTWYUDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO.C6H6N2O3/c10-7(11)8(16)15-6-4-2-1-3-5(6)9(12,13)14;9-3-1-5(10)8-6-7-2-4-11-6/h1-4,7H,(H,15,16);2-4H,1H2,(H,7,8,10).
What are the key properties of 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide?
2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide has a molecular weight of 426.18 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-(trifluoromethyl)phenyl]acetamide;N-(1,3-oxazol-2-yl)-3-oxopropanamide is sourced from PubChem (CID 88598718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).