N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide

C22H19BrF3NO3 — CID 54298023

IUPACN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(Br)cc1)c1ccc(OCC=CCN(C(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C22H19BrF3NO3/c23-17-7-3-15(4-8-17)20(28)16-5-11-19(12-6-16)30-14-2-1-13-27(18-9-10-18)21(29)22(24,25)26/h1-8,11-12,18H,9-10,13-14H2
InChIKeySCDUMCXTFZSVPW-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.17
Rot. Bonds8

About N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide

N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide (PubChem CID 54298023) has the molecular formula C22H19BrF3NO3 and a molecular weight of 482.30 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
PubChem CID54298023
Molecular FormulaC22H19BrF3NO3
Molecular Weight482.30 g/mol
Exact Mass481.05
IUPAC NameN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(Br)cc1)c1ccc(OCC=CCN(C(=O)C(F)(F)F)C2CC2)cc1
InChIInChI=1S/C22H19BrF3NO3/c23-17-7-3-15(4-8-17)20(28)16-5-11-19(12-6-16)30-14-2-1-13-27(18-9-10-18)21(29)22(24,25)26/h1-8,11-12,18H,9-10,13-14H2
InChIKeySCDUMCXTFZSVPW-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide (CID 54298023) is N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide is O=C(c1ccc(Br)cc1)c1ccc(OCC=CCN(C(=O)C(F)(F)F)C2CC2)cc1.
What is the InChIKey of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The InChIKey is SCDUMCXTFZSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3NO3/c23-17-7-3-15(4-8-17)20(28)16-5-11-19(12-6-16)30-14-2-1-13-27(18-9-10-18)21(29)22(24,25)26/h1-8,11-12,18H,9-10,13-14H2.
What are the key properties of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide has a molecular weight of 482.30 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54298023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).