1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine

C17H26FN3 — CID 97185936

IUPAC1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine
SMILESCN1CCC[C@H](CN2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C17H26FN3/c1-19-8-4-5-15(13-19)14-20-9-11-21(12-10-20)17-7-3-2-6-16(17)18/h2-3,6-7,15H,4-5,8-14H2,1H3/t15-/m0/s1
InChIKeyKASFEUCALWFDSS-HNNXBMFYSA-N
MW291.41 g/mol
LogP2.29
Rot. Bonds3

About 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine

1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine (PubChem CID 97185936) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine
PubChem CID97185936
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine
SMILESCN1CCC[C@H](CN2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C17H26FN3/c1-19-8-4-5-15(13-19)14-20-9-11-21(12-10-20)17-7-3-2-6-16(17)18/h2-3,6-7,15H,4-5,8-14H2,1H3/t15-/m0/s1
InChIKeyKASFEUCALWFDSS-HNNXBMFYSA-N
XLogP2.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine (CID 97185936) is 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine is CN1CCC[C@H](CN2CCN(c3ccccc3F)CC2)C1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine?
The InChIKey is KASFEUCALWFDSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26FN3/c1-19-8-4-5-15(13-19)14-20-9-11-21(12-10-20)17-7-3-2-6-16(17)18/h2-3,6-7,15H,4-5,8-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine?
1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine has a molecular weight of 291.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine is sourced from PubChem (CID 97185936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).