3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline

C17H23BrFN3 — CID 155347950

IUPAC3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline
SMILESC=CCN1CCN(C(=C)c2cc(C)c(Br)c(F)c2NC)CC1
InChIInChI=1S/C17H23BrFN3/c1-5-6-21-7-9-22(10-8-21)13(3)14-11-12(2)15(18)16(19)17(14)20-4/h5,11,20H,1,3,6-10H2,2,4H3
InChIKeyKYAHFQAZXLQFCE-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.71
Rot. Bonds5

About 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline

3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline (PubChem CID 155347950) has the molecular formula C17H23BrFN3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline
PubChem CID155347950
Molecular FormulaC17H23BrFN3
Molecular Weight368.29 g/mol
Exact Mass367.11
IUPAC Name3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline
SMILESC=CCN1CCN(C(=C)c2cc(C)c(Br)c(F)c2NC)CC1
InChIInChI=1S/C17H23BrFN3/c1-5-6-21-7-9-22(10-8-21)13(3)14-11-12(2)15(18)16(19)17(14)20-4/h5,11,20H,1,3,6-10H2,2,4H3
InChIKeyKYAHFQAZXLQFCE-UHFFFAOYSA-N
XLogP3.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4,5,6,7,8,9,10,11-octahydro-5,7a-diazabenzo[ef]heptalene
CID 156017430
7-Bromo-6-methyl-1,2,3,4-tetrahydroquinoline
CID 71757147
5-Bromo-8-methyl-1,2,3,4-tetrahydroquinoline
CID 43805956
7-Bromo-8-methyl-1,2,3,4-tetrahydroquinoline
CID 59606744
4-(3-bromo-2-methylphenyl)piperazine HCl salt
CID 122512167
3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline
CID 139541373
5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine
CID 142345960
[4-Bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium
CID 142345961
3-bromo-6-[1-(4-buta-1,3-dien-2-ylpiperazin-1-yl)ethenyl]-2-fluoro-N,N,4-trimethylaniline
CID 155347922
3-Bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline
CID 155347990
1-(5-Bromo-2-fluoro-4-methylphenyl)piperazine
CID 155722083
1-[4-[(4-Bromo-3-fluorophenyl)methyl]phenyl]-4-methylpiperazine
CID 163808118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline?
The IUPAC name of 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline (CID 155347950) is 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline.
What is the SMILES notation for 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline?
The canonical SMILES for 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline is C=CCN1CCN(C(=C)c2cc(C)c(Br)c(F)c2NC)CC1.
What is the InChIKey of 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline?
The InChIKey is KYAHFQAZXLQFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3/c1-5-6-21-7-9-22(10-8-21)13(3)14-11-12(2)15(18)16(19)17(14)20-4/h5,11,20H,1,3,6-10H2,2,4H3.
What are the key properties of 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline?
3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline has a molecular weight of 368.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N,4-dimethyl-6-[1-(4-prop-2-enylpiperazin-1-yl)ethenyl]aniline is sourced from PubChem (CID 155347950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).