(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine

C13H19FN2 — CID 68527749

IUPAC(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN(CCc2ccc(F)cc2)CCN1
InChIInChI=1S/C13H19FN2/c1-11-10-16(9-7-15-11)8-6-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyXWOCVTCTEKZXAI-NSHDSACASA-N
MW222.31 g/mol
LogP1.66
Rot. Bonds3

About (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine

(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine (PubChem CID 68527749) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
PubChem CID68527749
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN(CCc2ccc(F)cc2)CCN1
InChIInChI=1S/C13H19FN2/c1-11-10-16(9-7-15-11)8-6-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1
InChIKeyXWOCVTCTEKZXAI-NSHDSACASA-N
XLogP1.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
3-methyl-1-[2-(1H-pyrrol-3-yl)ethyl]piperazine
CID 83531093
1-[2-(4-fluorophenyl)ethyl]-4-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 84589032
3-methyl-1-[2-(2-methylphenyl)ethyl]piperazine
CID 79755831
(3S)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459827
(3R)-3-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459829
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924446
1-[2-(4-fluorophenyl)ethyl]-3,3-dimethylpiperazine
CID 64925974
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 124925289
(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 120615750
1-[2-(2,5-dihydropyrrol-1-yl)ethyl]-3-methylpiperazine
CID 131010612

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine (CID 68527749) is (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine is C[C@H]1CN(CCc2ccc(F)cc2)CCN1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The InChIKey is XWOCVTCTEKZXAI-NSHDSACASA-N. The full InChI is InChI=1S/C13H19FN2/c1-11-10-16(9-7-15-11)8-6-12-2-4-13(14)5-3-12/h2-5,11,15H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine?
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine has a molecular weight of 222.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine is sourced from PubChem (CID 68527749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).