1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane

C19H37FN2 — CID 146174636

IUPAC1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane
SMILESCC(C)(C)N1CCCC(CC(C)(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C19H37FN2/c1-18(2,3)21-11-6-7-16(8-12-21)15-19(4,5)22-13-9-17(20)10-14-22/h16-17H,6-15H2,1-5H3
InChIKeyYFGIQQXIRUQVFA-UHFFFAOYSA-N
MW312.52 g/mol
LogP4.49
Rot. Bonds3

About 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane

1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane (PubChem CID 146174636) has the molecular formula C19H37FN2 and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane
PubChem CID146174636
Molecular FormulaC19H37FN2
Molecular Weight312.52 g/mol
Exact Mass312.29
IUPAC Name1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane
SMILESCC(C)(C)N1CCCC(CC(C)(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C19H37FN2/c1-18(2,3)21-11-6-7-16(8-12-21)15-19(4,5)22-13-9-17(20)10-14-22/h16-17H,6-15H2,1-5H3
InChIKeyYFGIQQXIRUQVFA-UHFFFAOYSA-N
XLogP4.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.49
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-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane?
The IUPAC name of 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane (CID 146174636) is 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane?
The canonical SMILES for 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane is CC(C)(C)N1CCCC(CC(C)(C)N2CCC(F)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane?
The InChIKey is YFGIQQXIRUQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37FN2/c1-18(2,3)21-11-6-7-16(8-12-21)15-19(4,5)22-13-9-17(20)10-14-22/h16-17H,6-15H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane?
1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane has a molecular weight of 312.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane is sourced from PubChem (CID 146174636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).