N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide

C17H11BrF3NO2 — CID 46677978

IUPACN-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrF3NO2/c18-13-7-5-12(6-8-13)15(23)9-4-11-2-1-3-14(10-11)22-16(24)17(19,20)21/h1-10H,(H,22,24)/b9-4+
InChIKeyFPUOSUVLLROGOK-RUDMXATFSA-N
MW398.18 g/mol
LogP4.85
Rot. Bonds4

About N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 46677978) has the molecular formula C17H11BrF3NO2 and a molecular weight of 398.18 g/mol. Its IUPAC name is N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID46677978
Molecular FormulaC17H11BrF3NO2
Molecular Weight398.18 g/mol
Exact Mass396.99
IUPAC NameN-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrF3NO2/c18-13-7-5-12(6-8-13)15(23)9-4-11-2-1-3-14(10-11)22-16(24)17(19,20)21/h1-10H,(H,22,24)/b9-4+
InChIKeyFPUOSUVLLROGOK-RUDMXATFSA-N
XLogP4.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46677879
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-[3-[(Z)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 97433492
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
CID 6016259
2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
CID 48550919
2,2,2-trifluoro-N-[3-(2-pyrimidin-4-ylethenyl)phenyl]acetamide
CID 127264780
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide (CID 46677978) is N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide is O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is FPUOSUVLLROGOK-RUDMXATFSA-N. The full InChI is InChI=1S/C17H11BrF3NO2/c18-13-7-5-12(6-8-13)15(23)9-4-11-2-1-3-14(10-11)22-16(24)17(19,20)21/h1-10H,(H,22,24)/b9-4+.
What are the key properties of N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 398.18 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 46677978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).