[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C17H13BrFNO3 — CID 2548942

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(F)c1
InChIInChI=1S/C17H13BrFNO3/c18-13-4-1-3-12(9-13)7-8-17(22)23-11-16(21)20-15-6-2-5-14(19)10-15/h1-10H,11H2,(H,20,21)/b8-7+
InChIKeyFJTAUJPSEBHPFG-BQYQJAHWSA-N
MW378.20 g/mol
LogP3.78
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2548942) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2548942
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(F)c1
InChIInChI=1S/C17H13BrFNO3/c18-13-4-1-3-12(9-13)7-8-17(22)23-11-16(21)20-15-6-2-5-14(19)10-15/h1-10H,11H2,(H,20,21)/b8-7+
InChIKeyFJTAUJPSEBHPFG-BQYQJAHWSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.78
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

[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230946
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2548942) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is FJTAUJPSEBHPFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c18-13-4-1-3-12(9-13)7-8-17(22)23-11-16(21)20-15-6-2-5-14(19)10-15/h1-10H,11H2,(H,20,21)/b8-7+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 378.20 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2548942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).