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

C18H37F2N3O — CID 176558302

IUPAC4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane
SMILESCC.CC.CCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1
InChIInChI=1S/C14H25F2N3O.2C2H6/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16;2*1-2/h12-13H,2-11H2,1H3;2*1-2H3
InChIKeyNSRBXJFRJQJNCX-UHFFFAOYSA-N
MW349.51 g/mol
LogP3.32
Rot. Bonds5

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

4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane (PubChem CID 176558302) has the molecular formula C18H37F2N3O and a molecular weight of 349.51 g/mol. Its IUPAC name is 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane.

Molecular Properties

Compound Name4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane
PubChem CID176558302
Molecular FormulaC18H37F2N3O
Molecular Weight349.51 g/mol
Exact Mass349.29
IUPAC Name4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane
SMILESCC.CC.CCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1
InChIInChI=1S/C14H25F2N3O.2C2H6/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16;2*1-2/h12-13H,2-11H2,1H3;2*1-2H3
InChIKeyNSRBXJFRJQJNCX-UHFFFAOYSA-N
XLogP3.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazinecarboxaldehyde,4-(1-ethyl-4-piperidinyl)-(9CI)
CID 2846675
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
N-[3,3-difluoro-1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]formamide;2-methylpropane
CID 154671520
4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde;2-methylpropane
CID 176558506
1-[4-[(4S)-3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
CID 176559628
N-[3,3-difluoro-1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]formamide
CID 154671521
1-(2,2-Difluoroethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde
CID 166115350
4-(4-Butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde
CID 176558303
1-(3,3-Difluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 177847621
4-(4-Methylpiperazin-1-yl)piperidine-1-carbaldehyde
CID 87225878
4-(1-Methylpiperidin-4-yl)piperazine-1-carbaldehyde
CID 87291661

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane?
The IUPAC name of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane (CID 176558302) is 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane.
What is the SMILES notation for 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane?
The canonical SMILES for 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane is CC.CC.CCCCN1CCN(C2CCN(C=O)CC2(F)F)CC1.
What is the InChIKey of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane?
The InChIKey is NSRBXJFRJQJNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N3O.2C2H6/c1-2-3-5-17-7-9-19(10-8-17)13-4-6-18(12-20)11-14(13,15)16;2*1-2/h12-13H,2-11H2,1H3;2*1-2H3.
What are the key properties of 4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane?
4-(4-butylpiperazin-1-yl)-3,3-difluoropiperidine-1-carbaldehyde;ethane has a molecular weight of 349.51 g/mol, XLogP of 3.32, 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;ethane is sourced from PubChem (CID 176558302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).