2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate

C15H26F2NO2+ — CID 167315508

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
SMILESCC(C)(OC(=O)C1CCC(F)(F)CC1)C1CC[NH2+]CC1
InChIInChI=1S/C15H25F2NO2/c1-14(2,12-5-9-18-10-6-12)20-13(19)11-3-7-15(16,17)8-4-11/h11-12,18H,3-10H2,1-2H3/p+1
InChIKeyLFOFBKRQEUXHTD-UHFFFAOYSA-O
MW290.37 g/mol
LogP2.11
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 167315508) has the molecular formula C15H26F2NO2+ and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
PubChem CID167315508
Molecular FormulaC15H26F2NO2+
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
SMILESCC(C)(OC(=O)C1CCC(F)(F)CC1)C1CC[NH2+]CC1
InChIInChI=1S/C15H25F2NO2/c1-14(2,12-5-9-18-10-6-12)20-13(19)11-3-7-15(16,17)8-4-11/h11-12,18H,3-10H2,1-2H3/p+1
InChIKeyLFOFBKRQEUXHTD-UHFFFAOYSA-O
XLogP2.11
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-((4,4-difluorocyclohexyl)methyl)piperidine-4-carboxylate hydrochloride
CID 66731813
Methyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-4-carboxylate
CID 66731814
(2,2,2-Trifluoroacetyl) 4-cyclohexylpiperidine-4-carboxylate
CID 87226076
tert-Butyl 2-(4,4-difluoropiperidin-3-yl)acetate
CID 115040712
Tert-butyl 5-(piperidin-4-yl)pentanoate
CID 137942559
tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate
CID 148749718
tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate
CID 153232431
2-Piperidin-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 155075476
2-Piperidin-4-ylpropan-2-yl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 155075883
2-Piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852
tert-butyl 2-[(3R)-4,4-difluoropiperidin-3-yl]acetate
CID 159307919
2-Piperidin-4-ylpropan-2-yl 3,3,4,4,6,6,6-heptafluorohexanoate
CID 160475842

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate (CID 167315508) is 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate is CC(C)(OC(=O)C1CCC(F)(F)CC1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is LFOFBKRQEUXHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25F2NO2/c1-14(2,12-5-9-18-10-6-12)20-13(19)11-3-7-15(16,17)8-4-11/h11-12,18H,3-10H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 167315508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).