3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline

C19H25BrFN3 — CID 155347922

IUPAC3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline
SMILESC=CC(=C)N1CCN(C(=C)c2cc(C)c(Br)c(F)c2N(C)C)CC1
InChIInChI=1S/C19H25BrFN3/c1-7-14(3)23-8-10-24(11-9-23)15(4)16-12-13(2)17(20)18(21)19(16)22(5)6/h7,12H,1,3-4,8-11H2,2,5-6H3
InChIKeyPSBLKUSDMUVSDJ-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.25
Rot. Bonds5

About 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline

3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline (PubChem CID 155347922) has the molecular formula C19H25BrFN3 and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline.

Molecular Properties

Compound Name3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline
PubChem CID155347922
Molecular FormulaC19H25BrFN3
Molecular Weight394.33 g/mol
Exact Mass393.12
IUPAC Name3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline
SMILESC=CC(=C)N1CCN(C(=C)c2cc(C)c(Br)c(F)c2N(C)C)CC1
InChIInChI=1S/C19H25BrFN3/c1-7-14(3)23-8-10-24(11-9-23)15(4)16-12-13(2)17(20)18(21)19(16)22(5)6/h7,12H,1,3-4,8-11H2,2,5-6H3
InChIKeyPSBLKUSDMUVSDJ-UHFFFAOYSA-N
XLogP4.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline?
The IUPAC name of 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline (CID 155347922) is 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline.
What is the SMILES notation for 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline?
The canonical SMILES for 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline is C=CC(=C)N1CCN(C(=C)c2cc(C)c(Br)c(F)c2N(C)C)CC1.
What is the InChIKey of 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline?
The InChIKey is PSBLKUSDMUVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrFN3/c1-7-14(3)23-8-10-24(11-9-23)15(4)16-12-13(2)17(20)18(21)19(16)22(5)6/h7,12H,1,3-4,8-11H2,2,5-6H3.
What are the key properties of 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline?
3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline has a molecular weight of 394.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline is sourced from PubChem (CID 155347922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).