1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine

C50H97F7N4 — CID 160819870

IUPAC1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CC(F)(F)CCN1C(C)(C)C.CC(C)(C)C1CC(F)(F)CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCC(F)(F)CN1C(C)(C)C
InChIInChI=1S/2C13H25F2N.C12H23F2N.C12H24FN/c1-11(2,3)10-9-13(14,15)7-8-16(10)12(4,5)6;1-11(2,3)10-7-8-13(14,15)9-16(10)12(4,5)6;1-10(2,3)9-7-12(13,14)8-15(9)11(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeySFJYIXOKXAQVOO-UHFFFAOYSA-N
MW887.34 g/mol
LogP14.65
Rot. Bonds

About 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine

1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine (PubChem CID 160819870) has the molecular formula C50H97F7N4 and a molecular weight of 887.34 g/mol. Its IUPAC name is 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine.

Molecular Properties

Compound Name1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine
PubChem CID160819870
Molecular FormulaC50H97F7N4
Molecular Weight887.34 g/mol
Exact Mass886.76
IUPAC Name1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine
SMILESCC(C)(C)C1CC(F)(F)CCN1C(C)(C)C.CC(C)(C)C1CC(F)(F)CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCC(F)(F)CN1C(C)(C)C
InChIInChI=1S/2C13H25F2N.C12H23F2N.C12H24FN/c1-11(2,3)10-9-13(14,15)7-8-16(10)12(4,5)6;1-11(2,3)10-7-8-13(14,15)9-16(10)12(4,5)6;1-10(2,3)9-7-12(13,14)8-15(9)11(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeySFJYIXOKXAQVOO-UHFFFAOYSA-N
XLogP14.65
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.34
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine with MolForge

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Related Compounds

1,2-ditert-butyl-4-fluoropyrrolidine
CID 58185605
1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
CID 159337585
1,2-ditert-butyl-4-cyclopropylpiperidin-4-ol
CID 153289881
7,8-ditert-butyl-2-methyl-2,8-diazaspiro[4.5]decane
CID 172515504
(2-tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
3,4-ditert-butyl-6-fluoro-6-methyl-1,4-oxazepane
CID 175612289
(5S)-4,5-ditert-butyl-1,4-thiazepane
CID 171587771
(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine
CID 159630663
2,3-ditert-butyl-2,8-diazaspiro[4.5]decane
CID 153440296
1,2-ditert-butyl-4-cyclopropyl-4-ethoxypiperidine
CID 172515542
1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;methane
CID 157282567
bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
CID 159802433

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine?
The IUPAC name of 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine (CID 160819870) is 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine.
What is the SMILES notation for 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine?
The canonical SMILES for 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine is CC(C)(C)C1CC(F)(F)CCN1C(C)(C)C.CC(C)(C)C1CC(F)(F)CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CCC(F)(F)CN1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine?
The InChIKey is SFJYIXOKXAQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25F2N.C12H23F2N.C12H24FN/c1-11(2,3)10-9-13(14,15)7-8-16(10)12(4,5)6;1-11(2,3)10-7-8-13(14,15)9-16(10)12(4,5)6;1-10(2,3)9-7-12(13,14)8-15(9)11(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6/h2*10H,7-9H2,1-6H3;9H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine?
1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine has a molecular weight of 887.34 g/mol, XLogP of 14.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine is sourced from PubChem (CID 160819870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).