4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid

C13H23F3N2O2 — CID 68600321

IUPAC4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@@H](C)N1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2.C2HF3O2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t9-,10-;/m1./s1
InChIKeyHCEXIKFCRZKMIK-DHTOPLTISA-N
MW296.33 g/mol
LogP2.24
Rot. Bonds1

About 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid

4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 68600321) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID68600321
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@@H](C)N1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2.C2HF3O2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t9-,10-;/m1./s1
InChIKeyHCEXIKFCRZKMIK-DHTOPLTISA-N
XLogP2.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-isobutyl-2,5-diazabicyclo[2.2.1]heptane 2,2,2-trifluoroacetate
CID 129012699
N,N-dimethylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 18917555
1-Propan-2-ylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 67339631
N-Methyl-N-piperidin-4-yl-acetamide trifluoroacetate
CID 68475367
(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate
CID 68584819
4-(2,2-Dimethylpyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 68600928
4-(3,3-Difluoropyrrolidin-1-yl)piperidine 2,2,2-trifluoroacetate
CID 68600939
4-[(3S)-3-fluoropyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68601866
4-(3-Fluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 68601871
4-[(3R)-3-fluoropyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68603089
8-Azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 68776837
1-Propan-2-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69289347

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid (CID 68600321) is 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid is C[C@@H]1CC[C@@H](C)N1C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HCEXIKFCRZKMIK-DHTOPLTISA-N. The full InChI is InChI=1S/C11H22N2.C2HF3O2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11;3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;(H,6,7)/t9-,10-;/m1./s1.
What are the key properties of 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid?
4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68600321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).