(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone

C12H16FN3O — CID 115737561

IUPAC(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
SMILESCC1(C)CNCCN1C(=O)c1cncc(F)c1
InChIInChI=1S/C12H16FN3O/c1-12(2)8-14-3-4-16(12)11(17)9-5-10(13)7-15-6-9/h5-7,14H,3-4,8H2,1-2H3
InChIKeyFEFJWMPKZWFQMQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.04
Rot. Bonds1

About (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone

(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone (PubChem CID 115737561) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
PubChem CID115737561
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
SMILESCC1(C)CNCCN1C(=O)c1cncc(F)c1
InChIInChI=1S/C12H16FN3O/c1-12(2)8-14-3-4-16(12)11(17)9-5-10(13)7-15-6-9/h5-7,14H,3-4,8H2,1-2H3
InChIKeyFEFJWMPKZWFQMQ-UHFFFAOYSA-N
XLogP1.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone (CID 115737561) is (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone is CC1(C)CNCCN1C(=O)c1cncc(F)c1.
What is the InChIKey of (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is FEFJWMPKZWFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-12(2)8-14-3-4-16(12)11(17)9-5-10(13)7-15-6-9/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone?
(2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 237.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 115737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).