1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine

C13H16FN — CID 106226464

IUPAC1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1c(C)cc(F)cc1C
InChIInChI=1S/C13H16FN/c1-4-12(15)5-6-13-9(2)7-11(14)8-10(13)3/h7-8,12H,4,15H2,1-3H3
InChIKeyJGERJZGCJBVTLM-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.53
Rot. Bonds1

About 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine

1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine (PubChem CID 106226464) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine
PubChem CID106226464
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1c(C)cc(F)cc1C
InChIInChI=1S/C13H16FN/c1-4-12(15)5-6-13-9(2)7-11(14)8-10(13)3/h7-8,12H,4,15H2,1-3H3
InChIKeyJGERJZGCJBVTLM-UHFFFAOYSA-N
XLogP2.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine (CID 106226464) is 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine is CCC(N)C#Cc1c(C)cc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine?
The InChIKey is JGERJZGCJBVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-4-12(15)5-6-13-9(2)7-11(14)8-10(13)3/h7-8,12H,4,15H2,1-3H3.
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine?
1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine has a molecular weight of 205.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)pent-1-yn-3-amine is sourced from PubChem (CID 106226464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).