N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

C12H21F3N2O3 — CID 67032394

IUPACN-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C1CC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N2O.C2HF3O2/c1-2-3-6-12-10(13)9-4-7-11-8-5-9;3-2(4,5)1(6)7/h9,11H,2-8H2,1H3,(H,12,13);(H,6,7)
InChIKeyWGGLXXIZFXXYJM-UHFFFAOYSA-N
MW298.31 g/mol
LogP-0.83
Rot. Bonds4

About N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 67032394) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID67032394
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC NameN-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C1CC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N2O.C2HF3O2/c1-2-3-6-12-10(13)9-4-7-11-8-5-9;3-2(4,5)1(6)7/h9,11H,2-8H2,1H3,(H,12,13);(H,6,7)
InChIKeyWGGLXXIZFXXYJM-UHFFFAOYSA-N
XLogP-0.83
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide hydrochloride
CID 42933701
N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 16228133
N-ethylpiperidine-4-carboxamide
CID 13593161
N-butylpiperidine-4-carboxamide
CID 16228130
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
CID 29439803
1-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 100610907
N-(1-tert-butoxycarbonylpiperidin-4-ylmethyl)trifluoroacetamide
CID 21994020
2,2,2-trifluoroacetate;2,2,2-trifluoro-N-(piperidin-1-ium-4-ylmethyl)acetamide
CID 22040242
2,2,2-Trifluoro-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
CID 23297752
4-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 55174367
N-methyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 60892543
1-(2,2,2-Trifluoroacetyl)piperidine-4-carboxamide
CID 62491644

Frequently Asked Questions

What is the IUPAC name of N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (CID 67032394) is N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is CCCCNC(=O)C1CC[NH2+]CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is WGGLXXIZFXXYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C2HF3O2/c1-2-3-6-12-10(13)9-4-7-11-8-5-9;3-2(4,5)1(6)7/h9,11H,2-8H2,1H3,(H,12,13);(H,6,7).
What are the key properties of N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 298.31 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67032394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).