1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine

C12H15BrFN — CID 105003885

IUPAC1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)c1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-8(2)6-12(15-3)10-7-9(14)4-5-11(10)13/h4-5,7,12,15H,1,6H2,2-3H3
InChIKeyCELZMTVXNWPERA-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.81
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine

1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine (PubChem CID 105003885) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
PubChem CID105003885
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)c1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-8(2)6-12(15-3)10-7-9(14)4-5-11(10)13/h4-5,7,12,15H,1,6H2,2-3H3
InChIKeyCELZMTVXNWPERA-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.81
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

1-(2,5-difluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 79184848
(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-5-fluorophenyl)-N-methylpent-4-en-1-amine
CID 104987330
1-(2-bromo-5-fluorophenyl)-N-methylhexan-1-amine
CID 115837109
1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003778
1-(2-bromo-5-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 105033728
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
1-(2-bromo-5-methylphenyl)-N-methyl-3-methylidenepentan-1-amine
CID 105005820
1-(2-bromo-5-fluorophenyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 63527626
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine (CID 105003885) is 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine is C=C(C)CC(NC)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
The InChIKey is CELZMTVXNWPERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-8(2)6-12(15-3)10-7-9(14)4-5-11(10)13/h4-5,7,12,15H,1,6H2,2-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine?
1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine is sourced from PubChem (CID 105003885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).