4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde

C14H25F2N3O — CID 176558303

IUPAC4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
SMILESCCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1
InChIInChI=1S/C14H25F2N3O/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16/h12-13H,2-11H2,1H3
InChIKeyGNUVTYOIWJKIAE-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.27
Rot. Bonds5

About 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde

4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde (PubChem CID 176558303) has the molecular formula C14H25F2N3O and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
PubChem CID176558303
Molecular FormulaC14H25F2N3O
Molecular Weight289.37 g/mol
Exact Mass289.20
IUPAC Name4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
SMILESCCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1
InChIInChI=1S/C14H25F2N3O/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16/h12-13H,2-11H2,1H3
InChIKeyGNUVTYOIWJKIAE-UHFFFAOYSA-N
XLogP1.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxaldehyde,4-(1-ethyl-4-piperidinyl)-(9CI)
CID 2846675
1,4'-Bipiperidine-1'-carbaldehyde
CID 17953099
1-(4,4-Difluoro-[1,4'-bipiperidin]-1'-yl)ethanone
CID 121184638
(4,4-Difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124200332
(3,3-Difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752735
3,3-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233597
4,4-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233611
(4-Butan-2-ylpiperazin-1-yl)-(3,3-difluoropiperidin-1-yl)methanone
CID 166828303
4-(4-Methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
CID 175358290
4-(4,4-Difluorocyclohexyl)piperazine-1-carbaldehyde
CID 175528078
4-(4-Butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane
CID 176558302
1-(1-Butyrylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)piperazine
CID 132411387

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde?
The IUPAC name of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde (CID 176558303) is 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde.
What is the SMILES notation for 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde?
The canonical SMILES for 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde is CCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1.
What is the InChIKey of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde?
The InChIKey is GNUVTYOIWJKIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16/h12-13H,2-11H2,1H3.
What are the key properties of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde?
4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde has a molecular weight of 289.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde is sourced from PubChem (CID 176558303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).