1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine

C12H23F2N3 — CID 116991618

IUPAC1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine
SMILESFC1(F)CCN(CCCCN2CCNCC2)C1
InChIInChI=1S/C12H23F2N3/c13-12(14)3-8-17(11-12)7-2-1-6-16-9-4-15-5-10-16/h15H,1-11H2
InChIKeyRCLXAXRDXXMKBC-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.01
Rot. Bonds5

About 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine

1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine (PubChem CID 116991618) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine
PubChem CID116991618
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine
SMILESFC1(F)CCN(CCCCN2CCNCC2)C1
InChIInChI=1S/C12H23F2N3/c13-12(14)3-8-17(11-12)7-2-1-6-16-9-4-15-5-10-16/h15H,1-11H2
InChIKeyRCLXAXRDXXMKBC-UHFFFAOYSA-N
XLogP1.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-heptylpyrrolidine
CID 174988522
1-[(4,4-difluoropiperidin-1-yl)methyl]piperazine
CID 116991229
4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]morpholine
CID 117007578
3-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethylpropan-1-amine
CID 117007579
ethane;1-octylpiperazine
CID 144711845
1-(2-chloroethyl)-3,3-difluoropyrrolidine;hydrochloride
CID 67197404
2-(3,3-difluoropyrrolidin-1-yl)ethanamine;hydrochloride
CID 105442389
3,3-difluoro-1-(2-pyrrolidin-3-ylethyl)pyrrolidine
CID 116991563
4,4-difluoro-1-heptylpiperidine
CID 138507375
ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate
CID 167771585
1-tricosylpiperazine
CID 130183651
4-piperazin-1-ylbutan-1-amine;dihydrochloride
CID 139993876

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine?
The IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine (CID 116991618) is 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine.
What is the SMILES notation for 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine?
The canonical SMILES for 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine is FC1(F)CCN(CCCCN2CCNCC2)C1.
What is the InChIKey of 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine?
The InChIKey is RCLXAXRDXXMKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3/c13-12(14)3-8-17(11-12)7-2-1-6-16-9-4-15-5-10-16/h15H,1-11H2.
What are the key properties of 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine?
1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine has a molecular weight of 247.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropyrrolidin-1-yl)butyl]piperazine is sourced from PubChem (CID 116991618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).