3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine

C15H18FN — CID 106224546

IUPAC3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine
SMILESC#CC(CC)NC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H18FN/c1-3-14(4-2)17-15-9-12(10-15)11-5-7-13(16)8-6-11/h1,5-8,12,14-15,17H,4,9-10H2,2H3
InChIKeyRIOPEEBXKJRXDH-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.07
Rot. Bonds4

About 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine

3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine (PubChem CID 106224546) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine
PubChem CID106224546
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine
SMILESC#CC(CC)NC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H18FN/c1-3-14(4-2)17-15-9-12(10-15)11-5-7-13(16)8-6-11/h1,5-8,12,14-15,17H,4,9-10H2,2H3
InChIKeyRIOPEEBXKJRXDH-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.07
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 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine (CID 106224546) is 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine is C#CC(CC)NC1CC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine?
The InChIKey is RIOPEEBXKJRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN/c1-3-14(4-2)17-15-9-12(10-15)11-5-7-13(16)8-6-11/h1,5-8,12,14-15,17H,4,9-10H2,2H3.
What are the key properties of 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine?
3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-pent-1-yn-3-ylcyclobutan-1-amine is sourced from PubChem (CID 106224546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).