3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine

C16H25FN2 — CID 105375654

IUPAC3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2cc(F)ccc2C)CCN1
InChIInChI=1S/C16H25FN2/c1-4-12(2)16-11-19(8-7-18-16)10-14-9-15(17)6-5-13(14)3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyHGLCLNRFBLGCQC-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.95
Rot. Bonds4

About 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine

3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine (PubChem CID 105375654) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
PubChem CID105375654
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
SMILESCCC(C)C1CN(Cc2cc(F)ccc2C)CCN1
InChIInChI=1S/C16H25FN2/c1-4-12(2)16-11-19(8-7-18-16)10-14-9-15(17)6-5-13(14)3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyHGLCLNRFBLGCQC-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine?
The IUPAC name of 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine (CID 105375654) is 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine.
What is the SMILES notation for 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine?
The canonical SMILES for 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine is CCC(C)C1CN(Cc2cc(F)ccc2C)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine?
The InChIKey is HGLCLNRFBLGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-4-12(2)16-11-19(8-7-18-16)10-14-9-15(17)6-5-13(14)3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine?
3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine has a molecular weight of 264.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine is sourced from PubChem (CID 105375654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).