1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride

C8H12ClF3N2O2 — CID 172704681

IUPAC1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride
SMILESCl.NC(=O)C1=CN(CC(F)(F)F)C=CC1.O
InChIInChI=1S/C8H9F3N2O.ClH.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;;/h1,3-4H,2,5H2,(H2,12,14);1H;1H2
InChIKeyDKSJWASKHGIKOH-UHFFFAOYSA-N
MW260.64 g/mol
LogP0.73
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride

1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride (PubChem CID 172704681) has the molecular formula C8H12ClF3N2O2 and a molecular weight of 260.64 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride
PubChem CID172704681
Molecular FormulaC8H12ClF3N2O2
Molecular Weight260.64 g/mol
Exact Mass260.05
IUPAC Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride
SMILESCl.NC(=O)C1=CN(CC(F)(F)F)C=CC1.O
InChIInChI=1S/C8H9F3N2O.ClH.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;;/h1,3-4H,2,5H2,(H2,12,14);1H;1H2
InChIKeyDKSJWASKHGIKOH-UHFFFAOYSA-N
XLogP0.73
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride (CID 172704681) is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride is Cl.NC(=O)C1=CN(CC(F)(F)F)C=CC1.O.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride?
The InChIKey is DKSJWASKHGIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O.ClH.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;;/h1,3-4H,2,5H2,(H2,12,14);1H;1H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride?
1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride has a molecular weight of 260.64 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 172704681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).