(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine

C13H19FN2 — CID 103947576

IUPAC(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
SMILESCc1ccc(F)cc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H19FN2/c1-10-3-4-13(14)7-12(10)9-16-6-5-15-11(2)8-16/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVERCUOMIASNREN-NSHDSACASA-N
MW222.31 g/mol
LogP1.93
Rot. Bonds2

About (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine

(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine (PubChem CID 103947576) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
PubChem CID103947576
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
SMILESCc1ccc(F)cc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H19FN2/c1-10-3-4-13(14)7-12(10)9-16-6-5-15-11(2)8-16/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVERCUOMIASNREN-NSHDSACASA-N
XLogP1.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 105375654
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64858807
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 105375757
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 24904987
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine (CID 103947576) is (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine is Cc1ccc(F)cc1CN1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine?
The InChIKey is VERCUOMIASNREN-NSHDSACASA-N. The full InChI is InChI=1S/C13H19FN2/c1-10-3-4-13(14)7-12(10)9-16-6-5-15-11(2)8-16/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine?
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine has a molecular weight of 222.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 103947576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).