4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid

C13H21F5N2O3 — CID 135144870

IUPAC4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CC(F)(F)CN1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20F2N2O.C2HF3O2/c1-16-7-10-6-11(12,13)8-15(10)9-2-4-14-5-3-9;3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyAJMGOUXZZJFZJK-HNCPQSOCSA-N
MW348.31 g/mol
LogP1.73
Rot. Bonds3

About 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid

4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 135144870) has the molecular formula C13H21F5N2O3 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID135144870
Molecular FormulaC13H21F5N2O3
Molecular Weight348.31 g/mol
Exact Mass348.15
IUPAC Name4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CC(F)(F)CN1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20F2N2O.C2HF3O2/c1-16-7-10-6-11(12,13)8-15(10)9-2-4-14-5-3-9;3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyAJMGOUXZZJFZJK-HNCPQSOCSA-N
XLogP1.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid (CID 135144870) is 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid is COC[C@H]1CC(F)(F)CN1C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is AJMGOUXZZJFZJK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H20F2N2O.C2HF3O2/c1-16-7-10-6-11(12,13)8-15(10)9-2-4-14-5-3-9;3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 348.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135144870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).