(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

C12H17FN2O — CID 71051127

IUPAC(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC=CC=C2F)CC1
InChIInChI=1S/C12H17FN2O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-3,5,10H,4,6-9H2,1H3
InChIKeyOLJNVJUHEBTMOG-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.19
Rot. Bonds1

About (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 71051127) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID71051127
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC=CC=C2F)CC1
InChIInChI=1S/C12H17FN2O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-3,5,10H,4,6-9H2,1H3
InChIKeyOLJNVJUHEBTMOG-UHFFFAOYSA-N
XLogP1.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (CID 71051127) is (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CC=CC=C2F)CC1.
What is the InChIKey of (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OLJNVJUHEBTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-3,5,10H,4,6-9H2,1H3.
What are the key properties of (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
(2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 224.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorocyclohexa-2,4-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).