1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine

C14H17FN2 — CID 60799773

IUPAC1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine
SMILESCc1ccc(F)cc1C#CCN1CCNCC1
InChIInChI=1S/C14H17FN2/c1-12-4-5-14(15)11-13(12)3-2-8-17-9-6-16-7-10-17/h4-5,11,16H,6-10H2,1H3
InChIKeyYNECGVTVUCRCKV-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.39
Rot. Bonds1

About 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine

1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine (PubChem CID 60799773) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine.

Molecular Properties

Compound Name1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine
PubChem CID60799773
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine
SMILESCc1ccc(F)cc1C#CCN1CCNCC1
InChIInChI=1S/C14H17FN2/c1-12-4-5-14(15)11-13(12)3-2-8-17-9-6-16-7-10-17/h4-5,11,16H,6-10H2,1H3
InChIKeyYNECGVTVUCRCKV-UHFFFAOYSA-N
XLogP1.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine?
The IUPAC name of 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine (CID 60799773) is 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine.
What is the SMILES notation for 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine?
The canonical SMILES for 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine is Cc1ccc(F)cc1C#CCN1CCNCC1.
What is the InChIKey of 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine?
The InChIKey is YNECGVTVUCRCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-12-4-5-14(15)11-13(12)3-2-8-17-9-6-16-7-10-17/h4-5,11,16H,6-10H2,1H3.
What are the key properties of 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine?
1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine has a molecular weight of 232.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine is sourced from PubChem (CID 60799773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).