4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid

C11H17F5N2O2 — CID 68600939

IUPAC4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESFC1(F)CCN(C2CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16F2N2.C2HF3O2/c10-9(11)3-6-13(7-9)8-1-4-12-5-2-8;3-2(4,5)1(6)7/h8,12H,1-7H2;(H,6,7)
InChIKeyOTUHAGHMFURAOD-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.71
Rot. Bonds1

About 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid

4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 68600939) has the molecular formula C11H17F5N2O2 and a molecular weight of 304.26 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID68600939
Molecular FormulaC11H17F5N2O2
Molecular Weight304.26 g/mol
Exact Mass304.12
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESFC1(F)CCN(C2CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16F2N2.C2HF3O2/c10-9(11)3-6-13(7-9)8-1-4-12-5-2-8;3-2(4,5)1(6)7/h8,12H,1-7H2;(H,6,7)
InChIKeyOTUHAGHMFURAOD-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.71
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
4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68600321
4-(2,2-Dimethylpyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 68600928
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-(2-Pyrrolidin-3-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 69116255
1-Propan-2-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69289347
2,5-Diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 87178692
4-Methyl-4-pyrrolidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
CID 87511364

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid (CID 68600939) is 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid is FC1(F)CCN(C2CCNCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is OTUHAGHMFURAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2.C2HF3O2/c10-9(11)3-6-13(7-9)8-1-4-12-5-2-8;3-2(4,5)1(6)7/h8,12H,1-7H2;(H,6,7).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid?
4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 304.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68600939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).