N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide

C12H21F3N4 — CID 95761552

IUPACN'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
SMILESN/C(=N\[C@H]1CCN(CC(F)(F)F)C1)N1CCCCC1
InChIInChI=1S/C12H21F3N4/c13-12(14,15)9-18-7-4-10(8-18)17-11(16)19-5-2-1-3-6-19/h10H,1-9H2,(H2,16,17)/t10-/m0/s1
InChIKeyLHPYXJJYXYNXGT-JTQLQIEISA-N
MW278.32 g/mol
LogP1.42
Rot. Bonds2

About N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide

N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide (PubChem CID 95761552) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
PubChem CID95761552
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC NameN'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
SMILESN/C(=N\[C@H]1CCN(CC(F)(F)F)C1)N1CCCCC1
InChIInChI=1S/C12H21F3N4/c13-12(14,15)9-18-7-4-10(8-18)17-11(16)19-5-2-1-3-6-19/h10H,1-9H2,(H2,16,17)/t10-/m0/s1
InChIKeyLHPYXJJYXYNXGT-JTQLQIEISA-N
XLogP1.42
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide (CID 95761552) is N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide is N/C(=N\[C@H]1CCN(CC(F)(F)F)C1)N1CCCCC1.
What is the InChIKey of N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
The InChIKey is LHPYXJJYXYNXGT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21F3N4/c13-12(14,15)9-18-7-4-10(8-18)17-11(16)19-5-2-1-3-6-19/h10H,1-9H2,(H2,16,17)/t10-/m0/s1.
What are the key properties of N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide?
N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide has a molecular weight of 278.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 95761552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).