(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

C12H16F2N2O — CID 142404137

IUPAC(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C(F)CCC=C2F)CC1
InChIInChI=1S/C12H16F2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h3H,2,4-8H2,1H3
InChIKeyRKKQTMVUSFGLLO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.63
Rot. Bonds1

About (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 142404137) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID142404137
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C(F)CCC=C2F)CC1
InChIInChI=1S/C12H16F2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h3H,2,4-8H2,1H3
InChIKeyRKKQTMVUSFGLLO-UHFFFAOYSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (CID 142404137) is (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=C(F)CCC=C2F)CC1.
What is the InChIKey of (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RKKQTMVUSFGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h3H,2,4-8H2,1H3.
What are the key properties of (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
(2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 242.27 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorocyclohexa-1,5-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142404137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).