5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine

C13H24FN — CID 135276332

IUPAC5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine
SMILESC=C(C)C(=C)NCCCCC(F)C(C)C
InChIInChI=1S/C13H24FN/c1-10(2)12(5)15-9-7-6-8-13(14)11(3)4/h11,13,15H,1,5-9H2,2-4H3
InChIKeyZDRGSJIEJLAUPM-UHFFFAOYSA-N
MW213.34 g/mol
LogP3.83
Rot. Bonds8

About 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine

5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine (PubChem CID 135276332) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine.

Molecular Properties

Compound Name5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine
PubChem CID135276332
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine
SMILESC=C(C)C(=C)NCCCCC(F)C(C)C
InChIInChI=1S/C13H24FN/c1-10(2)12(5)15-9-7-6-8-13(14)11(3)4/h11,13,15H,1,5-9H2,2-4H3
InChIKeyZDRGSJIEJLAUPM-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine?
The IUPAC name of 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine (CID 135276332) is 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine.
What is the SMILES notation for 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine?
The canonical SMILES for 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine is C=C(C)C(=C)NCCCCC(F)C(C)C.
What is the InChIKey of 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine?
The InChIKey is ZDRGSJIEJLAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN/c1-10(2)12(5)15-9-7-6-8-13(14)11(3)4/h11,13,15H,1,5-9H2,2-4H3.
What are the key properties of 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine?
5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine has a molecular weight of 213.34 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)heptan-1-amine is sourced from PubChem (CID 135276332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).