3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine

C52H106F3N5 — CID 165018625

IUPAC3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CN(C(C)C)C1.CC(C)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C11H21F2N.C11H22FN.C11H23N.C10H21N.C9H19N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-9(2)11(12)5-7-13(8-6-11)10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-10(6-9)8(3)4/h8-10H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3
InChIKeyKUUNNRXKJWJSNU-UHFFFAOYSA-N
MW858.45 g/mol
LogP12.98
Rot. Bonds10

About 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine

3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine (PubChem CID 165018625) has the molecular formula C52H106F3N5 and a molecular weight of 858.45 g/mol. Its IUPAC name is 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine.

Molecular Properties

Compound Name3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine
PubChem CID165018625
Molecular FormulaC52H106F3N5
Molecular Weight858.45 g/mol
Exact Mass857.84
IUPAC Name3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine
SMILESCC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CN(C(C)C)C1.CC(C)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C11H21F2N.C11H22FN.C11H23N.C10H21N.C9H19N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-9(2)11(12)5-7-13(8-6-11)10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-10(6-9)8(3)4/h8-10H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3
InChIKeyKUUNNRXKJWJSNU-UHFFFAOYSA-N
XLogP12.98
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.45
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine?
The IUPAC name of 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine (CID 165018625) is 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine.
What is the SMILES notation for 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine?
The canonical SMILES for 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine is CC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1(F)F.CC(C)C1CN(C(C)C)C1.CC(C)N1CCC(F)(C(C)C)CC1.
What is the InChIKey of 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine?
The InChIKey is KUUNNRXKJWJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N.C11H22FN.C11H23N.C10H21N.C9H19N/c1-8(2)10-5-6-14(9(3)4)7-11(10,12)13;1-9(2)11(12)5-7-13(8-6-11)10(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-10(6-9)8(3)4/h8-10H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3.
What are the key properties of 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine?
3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine has a molecular weight of 858.45 g/mol, XLogP of 12.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)azetidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;4-fluoro-1,4-di(propan-2-yl)piperidine is sourced from PubChem (CID 165018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).