[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

C18H15BrFNO3 — CID 46629689

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15BrFNO3/c1-12(18(23)21-16-7-3-6-15(20)11-16)24-17(22)9-8-13-4-2-5-14(19)10-13/h2-12H,1H3,(H,21,23)/b9-8+
InChIKeyJJXYWKRUMWEVHN-CMDGGOBGSA-N
MW392.22 g/mol
LogP4.17
Rot. Bonds5

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 46629689) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID46629689
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15BrFNO3/c1-12(18(23)21-16-7-3-6-15(20)11-16)24-17(22)9-8-13-4-2-5-14(19)10-13/h2-12H,1H3,(H,21,23)/b9-8+
InChIKeyJJXYWKRUMWEVHN-CMDGGOBGSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 46629689) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is JJXYWKRUMWEVHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c1-12(18(23)21-16-7-3-6-15(20)11-16)24-17(22)9-8-13-4-2-5-14(19)10-13/h2-12H,1H3,(H,21,23)/b9-8+.
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 392.22 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46629689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).