1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine

C9H15FN2 — CID 123825895

IUPAC1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine
SMILESC=C(F)C(=C)N1CCNC(C)C1
InChIInChI=1S/C9H15FN2/c1-7-6-12(5-4-11-7)9(3)8(2)10/h7,11H,2-6H2,1H3
InChIKeyAYQRQYJKDDEHRC-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.28
Rot. Bonds2

About 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine

1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine (PubChem CID 123825895) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine
PubChem CID123825895
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine
SMILESC=C(F)C(=C)N1CCNC(C)C1
InChIInChI=1S/C9H15FN2/c1-7-6-12(5-4-11-7)9(3)8(2)10/h7,11H,2-6H2,1H3
InChIKeyAYQRQYJKDDEHRC-UHFFFAOYSA-N
XLogP1.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluorobuta-1,3-dien-2-yl)piperazine
CID 123812074
1-(4-Fluorohexa-2,4-dien-3-yl)piperazine
CID 123849712
(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
CID 129212975
1-(3-Fluorobuta-1,3-dien-2-yl)piperidin-3-amine
CID 134485832
1-Prop-1-en-2-yl-2-(trifluoromethyl)piperazine
CID 164060317
4-(5-Fluoro-1,2-dihydropyridin-4-yl)-1,2-dimethylpiperazine
CID 174194419
1-[3-(dimethylamino)prop-1-en-2-yl]-3-fluoro-N-methylpiperidin-4-amine
CID 176992197
1-[(3Z)-3,4,5-trifluorohexa-1,3,5-trien-2-yl]piperazine
CID 177171535
3-Methylidene-1-(3,3,3-trifluoropropyl)piperazine
CID 162569377
1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]piperazine
CID 176931848
2-Methylidene-1-propylpiperazine
CID 53630616
3-Methylidene-1-propan-2-ylpiperazine
CID 57531005

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine?
The IUPAC name of 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine (CID 123825895) is 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine.
What is the SMILES notation for 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine?
The canonical SMILES for 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine is C=C(F)C(=C)N1CCNC(C)C1.
What is the InChIKey of 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine?
The InChIKey is AYQRQYJKDDEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c1-7-6-12(5-4-11-7)9(3)8(2)10/h7,11H,2-6H2,1H3.
What are the key properties of 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine?
1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine has a molecular weight of 170.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobuta-1,3-dien-2-yl)-3-methylpiperazine is sourced from PubChem (CID 123825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).