3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine

C15H23FN2 — CID 64925792

IUPAC3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine
SMILESCc1ccc(N2CCNC(C(C)(C)C)C2)cc1F
InChIInChI=1S/C15H23FN2/c1-11-5-6-12(9-13(11)16)18-8-7-17-14(10-18)15(2,3)4/h5-6,9,14,17H,7-8,10H2,1-4H3
InChIKeySAWAOBIZLVAIDC-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.96
Rot. Bonds1

About 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine

3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine (PubChem CID 64925792) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine
PubChem CID64925792
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine
SMILESCc1ccc(N2CCNC(C(C)(C)C)C2)cc1F
InChIInChI=1S/C15H23FN2/c1-11-5-6-12(9-13(11)16)18-8-7-17-14(10-18)15(2,3)4/h5-6,9,14,17H,7-8,10H2,1-4H3
InChIKeySAWAOBIZLVAIDC-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine?
The IUPAC name of 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine (CID 64925792) is 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine.
What is the SMILES notation for 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine?
The canonical SMILES for 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine is Cc1ccc(N2CCNC(C(C)(C)C)C2)cc1F.
What is the InChIKey of 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine?
The InChIKey is SAWAOBIZLVAIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-11-5-6-12(9-13(11)16)18-8-7-17-14(10-18)15(2,3)4/h5-6,9,14,17H,7-8,10H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine?
3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine has a molecular weight of 250.36 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine is sourced from PubChem (CID 64925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).