1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine

C27H53FN2 — CID 175624459

IUPAC1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine
SMILESCC(C)(CCC(C)(C)C1CCN(C(C)(C)C)CC1)CC1(F)CCN(C(C)(C)C)CC1
InChIInChI=1S/C27H53FN2/c1-23(2,3)29-17-11-22(12-18-29)26(9,10)14-13-25(7,8)21-27(28)15-19-30(20-16-27)24(4,5)6/h22H,11-21H2,1-10H3
InChIKeyJOIKJBVEHQWMRY-UHFFFAOYSA-N
MW424.73 g/mol
LogP7.32
Rot. Bonds6

About 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine

1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine (PubChem CID 175624459) has the molecular formula C27H53FN2 and a molecular weight of 424.73 g/mol. Its IUPAC name is 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine
PubChem CID175624459
Molecular FormulaC27H53FN2
Molecular Weight424.73 g/mol
Exact Mass424.42
IUPAC Name1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine
SMILESCC(C)(CCC(C)(C)C1CCN(C(C)(C)C)CC1)CC1(F)CCN(C(C)(C)C)CC1
InChIInChI=1S/C27H53FN2/c1-23(2,3)29-17-11-22(12-18-29)26(9,10)14-13-25(7,8)21-27(28)15-19-30(20-16-27)24(4,5)6/h22H,11-21H2,1-10H3
InChIKeyJOIKJBVEHQWMRY-UHFFFAOYSA-N
XLogP7.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine?
The IUPAC name of 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine (CID 175624459) is 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine.
What is the SMILES notation for 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine?
The canonical SMILES for 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine is CC(C)(CCC(C)(C)C1CCN(C(C)(C)C)CC1)CC1(F)CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine?
The InChIKey is JOIKJBVEHQWMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53FN2/c1-23(2,3)29-17-11-22(12-18-29)26(9,10)14-13-25(7,8)21-27(28)15-19-30(20-16-27)24(4,5)6/h22H,11-21H2,1-10H3.
What are the key properties of 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine?
1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine has a molecular weight of 424.73 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[5-(1-tert-butylpiperidin-4-yl)-2,2,5-trimethylhexyl]-4-fluoropiperidine is sourced from PubChem (CID 175624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).