[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C17H13BrFNO3 — CID 7486568

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C17H13BrFNO3/c18-13-8-5-12(6-9-13)7-10-17(22)23-11-16(21)20-15-4-2-1-3-14(15)19/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyHXKBZLSGCKIIMK-JXMROGBWSA-N
MW378.20 g/mol
LogP3.78
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7486568) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7486568
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C17H13BrFNO3/c18-13-8-5-12(6-9-13)7-10-17(22)23-11-16(21)20-15-4-2-1-3-14(15)19/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyHXKBZLSGCKIIMK-JXMROGBWSA-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-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 2509246
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525239
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7486568) is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)cc1)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is HXKBZLSGCKIIMK-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13BrFNO3/c18-13-8-5-12(6-9-13)7-10-17(22)23-11-16(21)20-15-4-2-1-3-14(15)19/h1-10H,11H2,(H,20,21)/b10-7+.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-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-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7486568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).