3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine

C15H22F2N2 — CID 82819374

IUPAC3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine
SMILESCCC(C)C1CN(c2c(F)ccc(C)c2F)CCN1
InChIInChI=1S/C15H22F2N2/c1-4-10(2)13-9-19(8-7-18-13)15-12(16)6-5-11(3)14(15)17/h5-6,10,13,18H,4,7-9H2,1-3H3
InChIKeyQHOCXJRDWRYUGA-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.10
Rot. Bonds3

About 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine

3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine (PubChem CID 82819374) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine
PubChem CID82819374
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC Name3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine
SMILESCCC(C)C1CN(c2c(F)ccc(C)c2F)CCN1
InChIInChI=1S/C15H22F2N2/c1-4-10(2)13-9-19(8-7-18-13)15-12(16)6-5-11(3)14(15)17/h5-6,10,13,18H,4,7-9H2,1-3H3
InChIKeyQHOCXJRDWRYUGA-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.10
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-(2,6-difluoro-3-methylphenyl)piperazine?
The IUPAC name of 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine (CID 82819374) is 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine.
What is the SMILES notation for 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine?
The canonical SMILES for 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine is CCC(C)C1CN(c2c(F)ccc(C)c2F)CCN1.
What is the InChIKey of 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine?
The InChIKey is QHOCXJRDWRYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-4-10(2)13-9-19(8-7-18-13)15-12(16)6-5-11(3)14(15)17/h5-6,10,13,18H,4,7-9H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine?
3-butan-2-yl-1-(2,6-difluoro-3-methylphenyl)piperazine has a molecular weight of 268.35 g/mol, XLogP of 3.10, 3 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-(2,6-difluoro-3-methylphenyl)piperazine is sourced from PubChem (CID 82819374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).