4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane

C16H31FN2 — CID 170145778

IUPAC4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane
SMILESCC(C)N1CCCC(C(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C16H31FN2/c1-13(2)18-9-4-5-15(6-10-18)14(3)19-11-7-16(17)8-12-19/h13-16H,4-12H2,1-3H3
InChIKeySMIBPUOUPANHMB-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.32
Rot. Bonds3

About 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane

4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane (PubChem CID 170145778) has the molecular formula C16H31FN2 and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane.

Molecular Properties

Compound Name4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane
PubChem CID170145778
Molecular FormulaC16H31FN2
Molecular Weight270.44 g/mol
Exact Mass270.25
IUPAC Name4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane
SMILESCC(C)N1CCCC(C(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C16H31FN2/c1-13(2)18-9-4-5-15(6-10-18)14(3)19-11-7-16(17)8-12-19/h13-16H,4-12H2,1-3H3
InChIKeySMIBPUOUPANHMB-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane?
The IUPAC name of 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane (CID 170145778) is 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane.
What is the SMILES notation for 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane?
The canonical SMILES for 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane is CC(C)N1CCCC(C(C)N2CCC(F)CC2)CC1.
What is the InChIKey of 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane?
The InChIKey is SMIBPUOUPANHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN2/c1-13(2)18-9-4-5-15(6-10-18)14(3)19-11-7-16(17)8-12-19/h13-16H,4-12H2,1-3H3.
What are the key properties of 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane?
4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane has a molecular weight of 270.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane is sourced from PubChem (CID 170145778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).