[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate

C20H19BrFNO3 — CID 46814676

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Br)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H19BrFNO3/c1-14(20(25)23(2)13-16-4-3-5-18(22)12-16)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,13H2,1-2H3/b11-8+
InChIKeyNLHMXRUEZCKTGN-DHZHZOJOSA-N
MW420.28 g/mol
LogP4.19
Rot. Bonds6

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 46814676) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID46814676
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Br)cc1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H19BrFNO3/c1-14(20(25)23(2)13-16-4-3-5-18(22)12-16)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,13H2,1-2H3/b11-8+
InChIKeyNLHMXRUEZCKTGN-DHZHZOJOSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 46814676) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(Br)cc1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is NLHMXRUEZCKTGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c1-14(20(25)23(2)13-16-4-3-5-18(22)12-16)26-19(24)11-8-15-6-9-17(21)10-7-15/h3-12,14H,13H2,1-2H3/b11-8+.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 420.28 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46814676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).