1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine

C10H12BrFN2 — CID 164548689

IUPAC1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine
SMILESC=CCCC(N)c1cnc(F)cc1Br
InChIInChI=1S/C10H12BrFN2/c1-2-3-4-9(13)7-6-14-10(12)5-8(7)11/h2,5-6,9H,1,3-4,13H2
InChIKeySMGKGVSORGYCLW-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine

1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine (PubChem CID 164548689) has the molecular formula C10H12BrFN2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine
PubChem CID164548689
Molecular FormulaC10H12BrFN2
Molecular Weight259.12 g/mol
Exact Mass258.02
IUPAC Name1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine
SMILESC=CCCC(N)c1cnc(F)cc1Br
InChIInChI=1S/C10H12BrFN2/c1-2-3-4-9(13)7-6-14-10(12)5-8(7)11/h2,5-6,9H,1,3-4,13H2
InChIKeySMGKGVSORGYCLW-UHFFFAOYSA-N
XLogP2.95
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine?
The IUPAC name of 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine (CID 164548689) is 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine.
What is the SMILES notation for 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine?
The canonical SMILES for 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine is C=CCCC(N)c1cnc(F)cc1Br.
What is the InChIKey of 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine?
The InChIKey is SMGKGVSORGYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2/c1-2-3-4-9(13)7-6-14-10(12)5-8(7)11/h2,5-6,9H,1,3-4,13H2.
What are the key properties of 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine?
1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine has a molecular weight of 259.12 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-6-fluoro-3-pyridinyl)pent-4-en-1-amine is sourced from PubChem (CID 164548689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).