4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine

C11H12Br2FN — CID 170496822

IUPAC4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c(Br)cc(F)cc1Br
InChIInChI=1S/C11H12Br2FN/c1-15-5-3-2-4-9-10(12)6-8(14)7-11(9)13/h2,4,6-7,15H,3,5H2,1H3
InChIKeyCGJCNLDCHLCYJC-UHFFFAOYSA-N
MW337.03 g/mol
LogP3.97
Rot. Bonds4

About 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine

4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170496822) has the molecular formula C11H12Br2FN and a molecular weight of 337.03 g/mol. Its IUPAC name is 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine
PubChem CID170496822
Molecular FormulaC11H12Br2FN
Molecular Weight337.03 g/mol
Exact Mass334.93
IUPAC Name4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1c(Br)cc(F)cc1Br
InChIInChI=1S/C11H12Br2FN/c1-15-5-3-2-4-9-10(12)6-8(14)7-11(9)13/h2,4,6-7,15H,3,5H2,1H3
InChIKeyCGJCNLDCHLCYJC-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.03
LogP ≤ 53.97
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

4-(2,6-dibromo-4-fluorophenyl)but-3-en-1-ol
CID 170477624
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
4-(4-fluoro-2-methylphenyl)-N-methylbut-3-en-1-amine
CID 79591290
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496555
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
(E)-3-(3,5-dibromo-4-pyridinyl)-N-methylprop-2-en-1-amine
CID 131239019
3-(4-fluoro-2,6-dimethylphenyl)-N-methylprop-2-en-1-amine
CID 169473419
3-(3,5-dibromo-4-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474904

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine (CID 170496822) is 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1c(Br)cc(F)cc1Br.
What is the InChIKey of 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is CGJCNLDCHLCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2FN/c1-15-5-3-2-4-9-10(12)6-8(14)7-11(9)13/h2,4,6-7,15H,3,5H2,1H3.
What are the key properties of 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine?
4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 337.03 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).