N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C12H21F3N2O3 — CID 171925959

IUPACN-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1CCNCC1.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
LogP1.54
Rot. Bonds4

About N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171925959) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171925959
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC NameN-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1CCNCC1.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
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 171925959) is N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
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-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 298.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).