(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid

C16H22F3NO4 — CID 127021374

IUPAC(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CNCC[C@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO2.C2HF3O2/c1-16-13-5-3-11(4-6-13)9-12-10-15-8-7-14(12)17-2;3-2(4,5)1(6)7/h3-6,12,14-15H,7-10H2,1-2H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyRISGPQXBQNQXJG-DSHXVJGRSA-N
MW349.35 g/mol
LogP2.50
Rot. Bonds4

About (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid

(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 127021374) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID127021374
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C[C@H]2CNCC[C@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO2.C2HF3O2/c1-16-13-5-3-11(4-6-13)9-12-10-15-8-7-14(12)17-2;3-2(4,5)1(6)7/h3-6,12,14-15H,7-10H2,1-2H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyRISGPQXBQNQXJG-DSHXVJGRSA-N
XLogP2.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[(4-methylphenyl)methyl]piperidine
CID 84735199
(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)piperidine;2,2,2-trifluoroacetic acid
CID 155825543
4-[(4-methoxyphenyl)methyl]piperidin-3-amine
CID 84787592
(3R,4S)-4-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]piperidine
CID 54239492
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171696381
3-[(4-fluorophenyl)methyl]-4-methoxypyrrolidine
CID 84734360
4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
(4-fluorophenyl)-[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 124796757
1-[(3S,4S)-3-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethoxy)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843668
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
4-methoxy-3-[(2-methylphenyl)methyl]piperidine
CID 84735198
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765874

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 127021374) is (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H]2CNCC[C@H]2OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is RISGPQXBQNQXJG-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H21NO2.C2HF3O2/c1-16-13-5-3-11(4-6-13)9-12-10-15-8-7-14(12)17-2;3-2(4,5)1(6)7/h3-6,12,14-15H,7-10H2,1-2H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).