(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

C14H17F3NO2+ — CID 123194535

IUPAC(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESC[N+]1(OC(=O)C(F)(F)F)CCCC(c2ccccc2)C1
InChIInChI=1S/C14H17F3NO2/c1-18(20-13(19)14(15,16)17)9-5-8-12(10-18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1
InChIKeyMKKPVOVNRYSRBX-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.03
Rot. Bonds2

About (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 123194535) has the molecular formula C14H17F3NO2+ and a molecular weight of 288.29 g/mol. Its IUPAC name is (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID123194535
Molecular FormulaC14H17F3NO2+
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Name(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESC[N+]1(OC(=O)C(F)(F)F)CCCC(c2ccccc2)C1
InChIInChI=1S/C14H17F3NO2/c1-18(20-13(19)14(15,16)17)9-5-8-12(10-18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1
InChIKeyMKKPVOVNRYSRBX-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
Benzeneethanamine, N-(2,2-dimethyl-1-oxopropoxy)-N-ethyl-alpha-methyl-3-(trifluoromethyl)-
CID 13394781
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
1-[4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 71654429
Difluoromethyl 4-benzylpiperidine-1-carboxylate
CID 146161418
4-Phenylpiperidine;2,2,2-trifluoroacetic acid
CID 11311890
2,2,2-Trifluoro-1-(4-phenylpiperidin-1-YL)ethanone
CID 18348438
3-[4-(3-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847315
3-[4-(4-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847317

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 123194535) is (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is C[N+]1(OC(=O)C(F)(F)F)CCCC(c2ccccc2)C1.
What is the InChIKey of (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is MKKPVOVNRYSRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3NO2/c1-18(20-13(19)14(15,16)17)9-5-8-12(10-18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/q+1.
What are the key properties of (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 288.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 123194535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).