2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine

C21H40F2N2 — CID 170386786

IUPAC2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine
SMILESCC(C)C1CC(C)(C)NC(C)(CCC(C)C2CCN(C)CC2(F)F)C1
InChIInChI=1S/C21H40F2N2/c1-15(2)17-12-19(4,5)24-20(6,13-17)10-8-16(3)18-9-11-25(7)14-21(18,22)23/h15-18,24H,8-14H2,1-7H3
InChIKeyVPPWZQCKEVKXFU-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.18
Rot. Bonds5

About 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine

2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine (PubChem CID 170386786) has the molecular formula C21H40F2N2 and a molecular weight of 358.56 g/mol. Its IUPAC name is 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine
PubChem CID170386786
Molecular FormulaC21H40F2N2
Molecular Weight358.56 g/mol
Exact Mass358.32
IUPAC Name2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine
SMILESCC(C)C1CC(C)(C)NC(C)(CCC(C)C2CCN(C)CC2(F)F)C1
InChIInChI=1S/C21H40F2N2/c1-15(2)17-12-19(4,5)24-20(6,13-17)10-8-16(3)18-9-11-25(7)14-21(18,22)23/h15-18,24H,8-14H2,1-7H3
InChIKeyVPPWZQCKEVKXFU-UHFFFAOYSA-N
XLogP5.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine?
The IUPAC name of 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine (CID 170386786) is 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine?
The canonical SMILES for 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine is CC(C)C1CC(C)(C)NC(C)(CCC(C)C2CCN(C)CC2(F)F)C1.
What is the InChIKey of 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine?
The InChIKey is VPPWZQCKEVKXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F2N2/c1-15(2)17-12-19(4,5)24-20(6,13-17)10-8-16(3)18-9-11-25(7)14-21(18,22)23/h15-18,24H,8-14H2,1-7H3.
What are the key properties of 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine?
2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine has a molecular weight of 358.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoro-1-methylpiperidin-4-yl)butyl]-2,6,6-trimethyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 170386786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).