4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine

C12H15BrFN — CID 79739424

IUPAC4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESCCNCCC=Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN/c1-2-15-8-4-3-5-10-9-11(13)6-7-12(10)14/h3,5-7,9,15H,2,4,8H2,1H3
InChIKeyPZVIJKBAVOIHJS-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.60
Rot. Bonds5

About 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine

4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine (PubChem CID 79739424) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
PubChem CID79739424
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESCCNCCC=Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN/c1-2-15-8-4-3-5-10-9-11(13)6-7-12(10)14/h3,5-7,9,15H,2,4,8H2,1H3
InChIKeyPZVIJKBAVOIHJS-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 79347354
3-(5-bromo-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79341621
(E)-4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-2-amine
CID 103092384
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
5-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79599622
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
2-[(E)-4-(ethylamino)but-1-enyl]-N-methylaniline
CID 135213041
4-bromo-1-[(Z)-but-1-enyl]-2-fluorobenzene
CID 58961640
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
4-(2,5-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79592499
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
N-ethyl-4-(4-methoxy-2-methylphenyl)but-3-en-1-amine
CID 79589795

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine (CID 79739424) is 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine is CCNCCC=Cc1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is PZVIJKBAVOIHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-2-15-8-4-3-5-10-9-11(13)6-7-12(10)14/h3,5-7,9,15H,2,4,8H2,1H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 79739424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).