(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate

C18H24F2NO2+ — CID 167315858

IUPAC(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(OC1(c2ccccc2)CC[NH2+]CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23F2NO2/c19-18(20)8-6-14(7-9-18)16(22)23-17(10-12-21-13-11-17)15-4-2-1-3-5-15/h1-5,14,21H,6-13H2/p+1
InChIKeyCGKHHEJTDGOJDO-UHFFFAOYSA-O
MW324.39 g/mol
LogP2.61
Rot. Bonds3

About (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate

(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 167315858) has the molecular formula C18H24F2NO2+ and a molecular weight of 324.39 g/mol. Its IUPAC name is (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
PubChem CID167315858
Molecular FormulaC18H24F2NO2+
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(OC1(c2ccccc2)CC[NH2+]CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23F2NO2/c19-18(20)8-6-14(7-9-18)16(22)23-17(10-12-21-13-11-17)15-4-2-1-3-5-15/h1-5,14,21H,6-13H2/p+1
InChIKeyCGKHHEJTDGOJDO-UHFFFAOYSA-O
XLogP2.61
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
CID 162508245
[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
CID 162509328
(4-phenylpiperidin-1-ium-4-yl) 2,5-dimethoxybenzoate
CID 163889910
(1-phenylcyclopropyl) acetate
CID 121216912
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315239
(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315897
2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 167315508
4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757993
[4-(4-chlorophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757963
(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167314902
(1-phenylcyclopropyl) N-methylcarbamate
CID 174645561

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate (CID 167315858) is (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate is O=C(OC1(c2ccccc2)CC[NH2+]CC1)C1CCC(F)(F)CC1.
What is the InChIKey of (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is CGKHHEJTDGOJDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23F2NO2/c19-18(20)8-6-14(7-9-18)16(22)23-17(10-12-21-13-11-17)15-4-2-1-3-5-15/h1-5,14,21H,6-13H2/p+1.
What are the key properties of (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate?
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 324.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 167315858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).