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

C13H19FN2 — CID 96801118

IUPAC(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN([C@@H](C)c2ccc(F)cc2)CCN1
InChIInChI=1S/C13H19FN2/c1-10-9-16(8-7-15-10)11(2)12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyFZPXVUQHMAPXQZ-QWRGUYRKSA-N
MW222.31 g/mol
LogP2.18
Rot. Bonds2

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

(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine (PubChem CID 96801118) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
PubChem CID96801118
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESC[C@H]1CN([C@@H](C)c2ccc(F)cc2)CCN1
InChIInChI=1S/C13H19FN2/c1-10-9-16(8-7-15-10)11(2)12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyFZPXVUQHMAPXQZ-QWRGUYRKSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-methylpiperazine
CID 64925953
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine
CID 65416576
1-[1-(3,4-dimethylphenyl)ethyl]-3-methylpiperazine
CID 65418520
3-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 64944864
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperazine;hydrochloride
CID 119924252
1-[bis[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 170615246
(3S)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-ol
CID 126787911
1-[1-(4-fluorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 54975955
1-[1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylpiperazine
CID 83978178
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
N,N-diethyl-2-(4-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 83978117

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine (CID 96801118) is (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine is C[C@H]1CN([C@@H](C)c2ccc(F)cc2)CCN1.
What is the InChIKey of (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine?
The InChIKey is FZPXVUQHMAPXQZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19FN2/c1-10-9-16(8-7-15-10)11(2)12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine?
(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine has a molecular weight of 222.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine is sourced from PubChem (CID 96801118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).