2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide

C17H11F3N2O4 — CID 46677879

IUPAC2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESO=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)16(24)21-13-3-1-2-11(10-13)4-9-15(23)12-5-7-14(8-6-12)22(25)26/h1-10H,(H,21,24)/b9-4+
InChIKeyWFZKHOHJBNYKBD-RUDMXATFSA-N
MW364.28 g/mol
LogP3.99
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide

2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 46677879) has the molecular formula C17H11F3N2O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID46677879
Molecular FormulaC17H11F3N2O4
Molecular Weight364.28 g/mol
Exact Mass364.07
IUPAC Name2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESO=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)16(24)21-13-3-1-2-11(10-13)4-9-15(23)12-5-7-14(8-6-12)22(25)26/h1-10H,(H,21,24)/b9-4+
InChIKeyWFZKHOHJBNYKBD-RUDMXATFSA-N
XLogP3.99
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
CID 46677978
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
2,2,2-trifluoro-N-[3-[(Z)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 97433492
2,2,2-trifluoro-N-[3-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 47046301
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 46677879) is 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide is O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is WFZKHOHJBNYKBD-RUDMXATFSA-N. The full InChI is InChI=1S/C17H11F3N2O4/c18-17(19,20)16(24)21-13-3-1-2-11(10-13)4-9-15(23)12-5-7-14(8-6-12)22(25)26/h1-10H,(H,21,24)/b9-4+.
What are the key properties of 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide?
2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 364.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 46677879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).