(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine

C12H16ClFN2 — CID 95212246

IUPAC(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2/c1-9-7-15-5-6-16(9)8-10-3-2-4-11(13)12(10)14/h2-4,9,15H,5-8H2,1H3/t9-/m0/s1
InChIKeyGUJMTQIQOFQARJ-VIFPVBQESA-N
MW242.72 g/mol
LogP2.27
Rot. Bonds2

About (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine

(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine (PubChem CID 95212246) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
PubChem CID95212246
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2/c1-9-7-15-5-6-16(9)8-10-3-2-4-11(13)12(10)14/h2-4,9,15H,5-8H2,1H3/t9-/m0/s1
InChIKeyGUJMTQIQOFQARJ-VIFPVBQESA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916613
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-methylpiperazine
CID 82713463
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
1-[(3-chloro-2-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120909906
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
1-[(3-chloro-2-fluorophenyl)methyl]-2,5,5-trimethylpiperazine
CID 102862477
(2R)-1-[(2-chlorothiophen-3-yl)methyl]-2-methylpiperazine;hydrochloride
CID 120839250
1-[(3-chloro-2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 102862804
(2R)-2-methyl-1-[(2,3,5-trifluorophenyl)methyl]piperazine
CID 69099483
(2R)-1-[(2-methoxyphenyl)methyl]-2-methylpiperazine
CID 82755826
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
(2S)-1-[(2,4-difluorophenyl)methyl]-2-methylpiperazine
CID 82713388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine (CID 95212246) is (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine is C[C@H]1CNCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine?
The InChIKey is GUJMTQIQOFQARJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-9-7-15-5-6-16(9)8-10-3-2-4-11(13)12(10)14/h2-4,9,15H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine?
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine has a molecular weight of 242.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 95212246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).