(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C13H17FN2O — CID 81426729

IUPAC(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(F)c(C(=O)N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C13H17FN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyAVUAMDISNJCGIG-JTQLQIEISA-N
MW236.29 g/mol
LogP1.57
Rot. Bonds1

About (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 81426729) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID81426729
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(F)c(C(=O)N2CCN[C@@H](C)C2)c1
InChIInChI=1S/C13H17FN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyAVUAMDISNJCGIG-JTQLQIEISA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 81426729) is (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is Cc1ccc(F)c(C(=O)N2CCN[C@@H](C)C2)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is AVUAMDISNJCGIG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-3-4-12(14)11(7-9)13(17)16-6-5-15-10(2)8-16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 236.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81426729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).