1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine

C13H17BrFN — CID 105004964

IUPAC1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN/c1-4-16-13(7-9(2)3)10-5-6-11(14)12(15)8-10/h5-8,13,16H,4H2,1-3H3
InChIKeyDCQXMZSMLJRSHO-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine

1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 105004964) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID105004964
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN/c1-4-16-13(7-9(2)3)10-5-6-11(14)12(15)8-10/h5-8,13,16H,4H2,1-3H3
InChIKeyDCQXMZSMLJRSHO-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(4-fluoro-3-methylphenyl)-3-methylbut-2-en-1-amine
CID 79190181
1-(4-bromo-3-fluorophenyl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 105412447
1-(4-bromo-3-fluorophenyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 115787521
1-(4-bromo-3-fluorophenyl)-2-ethoxy-N-ethylethanamine
CID 105008200
N-[(4-bromo-3-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016605
1-(4-bromo-3-fluorophenyl)-2-(4-bromothiophen-2-yl)-N-ethylethanamine
CID 115848019
1-(4-bromo-3-fluorophenyl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 115840302
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
1-(4-bromo-3-fluorophenyl)-2-(5-bromo-2-pyridinyl)-N-ethylethanamine
CID 105036487
1-(4-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032667
1-(4-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847063

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine (CID 105004964) is 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine is CCNC(C=C(C)C)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is DCQXMZSMLJRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-4-16-13(7-9(2)3)10-5-6-11(14)12(15)8-10/h5-8,13,16H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine?
1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 286.19 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 105004964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).