1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine

C13H17BrFN — CID 66424843

IUPAC1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN/c1-4-9(2)5-13(16-3)10-6-11(14)8-12(15)7-10/h6-8,13,16H,2,4-5H2,1,3H3
InChIKeyZKBLEBSMQBVVGV-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine

1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine (PubChem CID 66424843) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
PubChem CID66424843
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN/c1-4-9(2)5-13(16-3)10-6-11(14)8-12(15)7-10/h6-8,13,16H,2,4-5H2,1,3H3
InChIKeyZKBLEBSMQBVVGV-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 54.20
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-(3-bromo-5-fluorophenyl)-3-methylidenepentan-1-ol
CID 66426020
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170
[1-(3-fluoro-5-methylphenyl)-3-methylidenepentyl]hydrazine
CID 105257527
1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 66423448
[1-(4-bromo-2,6-difluorophenyl)-3-methylidenepentyl]hydrazine
CID 105320470
1-(2-bromo-5-methylphenyl)-N-methyl-3-methylidenepentan-1-amine
CID 105005820
(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol
CID 103921760
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006106
1-(3-bromo-5-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82877389
1-(3-bromo-5-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 66425234
1-(3-bromo-5-fluorophenyl)-2-(2,3-difluorophenyl)-N-methylethanamine
CID 66424445
1-(2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66037563

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine (CID 66424843) is 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine is C=C(CC)CC(NC)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
The InChIKey is ZKBLEBSMQBVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-4-9(2)5-13(16-3)10-6-11(14)8-12(15)7-10/h6-8,13,16H,2,4-5H2,1,3H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine?
1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine has a molecular weight of 286.19 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 66424843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).