1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C14H22F3N3O2 — CID 18453467

IUPAC1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCN(CC2CCC(N)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3.C2HF3O2/c13-8-10-3-5-15(6-4-10)9-11-1-2-12(14)7-11;3-2(4,5)1(6)7/h10-12H,1-7,9,14H2;(H,6,7)
InChIKeyHOOWPWJEZJUOMS-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.98
Rot. Bonds2

About 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 18453467) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID18453467
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCN(CC2CCC(N)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3.C2HF3O2/c13-8-10-3-5-15(6-4-10)9-11-1-2-12(14)7-11;3-2(4,5)1(6)7/h10-12H,1-7,9,14H2;(H,6,7)
InChIKeyHOOWPWJEZJUOMS-UHFFFAOYSA-N
XLogP1.98
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 18453467) is 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1CCN(CC2CCC(N)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HOOWPWJEZJUOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.C2HF3O2/c13-8-10-3-5-15(6-4-10)9-11-1-2-12(14)7-11;3-2(4,5)1(6)7/h10-12H,1-7,9,14H2;(H,6,7).
What are the key properties of 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 321.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminocyclopentyl)methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18453467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).