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

C19H15BrF3NO3 — CID 54060885

IUPACN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(Br)cc1)c1ccc(OCC=CCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15BrF3NO3/c20-15-7-3-13(4-8-15)17(25)14-5-9-16(10-6-14)27-12-2-1-11-24-18(26)19(21,22)23/h1-10H,11-12H2,(H,24,26)
InChIKeyLZPOMMZFDYSQSR-UHFFFAOYSA-N
MW442.23 g/mol
LogP4.29
Rot. Bonds7

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

N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 54060885) has the molecular formula C19H15BrF3NO3 and a molecular weight of 442.23 g/mol. Its IUPAC name is N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID54060885
Molecular FormulaC19H15BrF3NO3
Molecular Weight442.23 g/mol
Exact Mass441.02
IUPAC NameN-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1ccc(Br)cc1)c1ccc(OCC=CCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15BrF3NO3/c20-15-7-3-13(4-8-15)17(25)14-5-9-16(10-6-14)27-12-2-1-11-24-18(26)19(21,22)23/h1-10H,11-12H2,(H,24,26)
InChIKeyLZPOMMZFDYSQSR-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 54298023
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
CID 19761058
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-bromo-N-[3-oxo-3-[4-(2,2,2-trifluoroethoxy)anilino]propyl]benzamide
CID 134010315
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide (CID 54060885) is N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide is O=C(c1ccc(Br)cc1)c1ccc(OCC=CCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is LZPOMMZFDYSQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO3/c20-15-7-3-13(4-8-15)17(25)14-5-9-16(10-6-14)27-12-2-1-11-24-18(26)19(21,22)23/h1-10H,11-12H2,(H,24,26).
What are the key properties of N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide?
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 442.23 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).