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

C11H13BrFN — CID 105004259

IUPAC1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-4-3-8(13)6-10(9)12/h3-4,6,11H,1,5,14H2,2H3
InChIKeyFULKKMGOWWJAOV-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.55
Rot. Bonds3

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

1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 105004259) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
PubChem CID105004259
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-4-3-8(13)6-10(9)12/h3-4,6,11H,1,5,14H2,2H3
InChIKeyFULKKMGOWWJAOV-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.55
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

(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
1-(2-bromo-4-fluorophenyl)-2-methylprop-2-en-1-amine
CID 105005541
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
(2S)-2-amino-2-(2-bromo-4-fluorophenyl)ethanol;hydrochloride
CID 171201244
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
3-amino-3-(2-bromo-4-fluorophenyl)propan-1-ol
CID 84706428
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine (CID 105004259) is 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is FULKKMGOWWJAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-4-3-8(13)6-10(9)12/h3-4,6,11H,1,5,14H2,2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine?
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 105004259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).