1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine

C13H16BrF2N — CID 107539190

IUPAC1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine
SMILESC=CCCC(NCC)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H16BrF2N/c1-3-5-6-11(17-4-2)9-7-8-10(15)13(16)12(9)14/h3,7-8,11,17H,1,4-6H2,2H3
InChIKeyJFRDTHFAYXTIAA-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.34
Rot. Bonds6

About 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine

1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine (PubChem CID 107539190) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine
PubChem CID107539190
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine
SMILESC=CCCC(NCC)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H16BrF2N/c1-3-5-6-11(17-4-2)9-7-8-10(15)13(16)12(9)14/h3,7-8,11,17H,1,4-6H2,2H3
InChIKeyJFRDTHFAYXTIAA-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107539337
1-(2-bromo-3,4-difluorophenyl)hex-5-enylhydrazine
CID 107541153
1-(2,4-dibromophenyl)-N-ethylpent-4-en-1-amine
CID 107945979
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
N-ethyl-1-(4-fluoro-2-methylphenyl)pent-4-en-1-amine
CID 81276354
1-(2,3-difluorophenyl)-N-ethylhex-5-en-1-amine
CID 104986798
1-(2,6-difluorophenyl)-N-ethylpent-4-en-1-amine
CID 79523146
1-(4-chloro-2-fluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009080
N-ethyl-1-[2-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 104987286
1-(2-bromo-3,4-difluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 107539237
1-(5-chloro-2-methoxyphenyl)-N-ethylpent-4-en-1-amine
CID 104987543
1-(2,5-difluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009101

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine (CID 107539190) is 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine is C=CCCC(NCC)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine?
The InChIKey is JFRDTHFAYXTIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c1-3-5-6-11(17-4-2)9-7-8-10(15)13(16)12(9)14/h3,7-8,11,17H,1,4-6H2,2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine?
1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine has a molecular weight of 304.18 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine is sourced from PubChem (CID 107539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).