(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine

C11H17FN2 — CID 163519561

IUPAC(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine
SMILESCC1C=C(F)C=CC1[C@H]1CNCCN1
InChIInChI=1S/C11H17FN2/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,8,10-11,13-14H,4-5,7H2,1H3/t8?,10?,11-/m1/s1
InChIKeyDJPHENZBJSWCLU-BOBPJJCASA-N
MW196.27 g/mol
LogP1.22
Rot. Bonds1

About (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine

(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine (PubChem CID 163519561) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine
PubChem CID163519561
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine
SMILESCC1C=C(F)C=CC1[C@H]1CNCCN1
InChIInChI=1S/C11H17FN2/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,8,10-11,13-14H,4-5,7H2,1H3/t8?,10?,11-/m1/s1
InChIKeyDJPHENZBJSWCLU-BOBPJJCASA-N
XLogP1.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine?
The IUPAC name of (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine (CID 163519561) is (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine.
What is the SMILES notation for (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine?
The canonical SMILES for (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine is CC1C=C(F)C=CC1[C@H]1CNCCN1.
What is the InChIKey of (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine?
The InChIKey is DJPHENZBJSWCLU-BOBPJJCASA-N. The full InChI is InChI=1S/C11H17FN2/c1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h2-3,6,8,10-11,13-14H,4-5,7H2,1H3/t8?,10?,11-/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine?
(2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine has a molecular weight of 196.27 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine is sourced from PubChem (CID 163519561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).