(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine

C12H17FN2O — CID 96908124

IUPAC(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCNC[C@@H]2C)ccc1F
InChIInChI=1S/C12H17FN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyYGKSMESLIOROEW-VIFPVBQESA-N
MW224.28 g/mol
LogP1.63
Rot. Bonds2

About (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine

(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine (PubChem CID 96908124) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
PubChem CID96908124
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
SMILESCOc1cc(N2CCNC[C@@H]2C)ccc1F
InChIInChI=1S/C12H17FN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyYGKSMESLIOROEW-VIFPVBQESA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-bromo-3-methoxyphenyl)-2-methylpiperazine
CID 142683631
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 99909361
(2S)-1-(3-methoxy-5-methylphenyl)-2-methylpiperazine
CID 145414339
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
1-(3-chloro-4-methylphenyl)-2-methylpiperazine
CID 64939185
1-[2-fluoro-5-(4-fluorophenyl)phenyl]-2-methylpiperazine
CID 11500220
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137
1-(4-bromo-3-chlorophenyl)-2-methylpiperazine
CID 107617353
1-(2,5-dimethoxyphenyl)-2-methylpiperazine
CID 64938786
(2R)-1-(2-fluoro-5-phenylphenyl)-2-methylpiperazine
CID 11543595

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine (CID 96908124) is (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine is COc1cc(N2CCNC[C@@H]2C)ccc1F.
What is the InChIKey of (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine?
The InChIKey is YGKSMESLIOROEW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2O/c1-9-8-14-5-6-15(9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine?
(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine has a molecular weight of 224.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine is sourced from PubChem (CID 96908124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).