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

C8H11F3N2O2 — CID 172744501

IUPAC1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate
SMILESNC(=O)C1=CN(CC(F)(F)F)C=CC1.O
InChIInChI=1S/C8H9F3N2O.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;/h1,3-4H,2,5H2,(H2,12,14);1H2
InChIKeyCSNZLGAELDNRPC-UHFFFAOYSA-N
MW224.18 g/mol
LogP0.31
Rot. Bonds2

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

1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate (PubChem CID 172744501) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate
PubChem CID172744501
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate
SMILESNC(=O)C1=CN(CC(F)(F)F)C=CC1.O
InChIInChI=1S/C8H9F3N2O.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;/h1,3-4H,2,5H2,(H2,12,14);1H2
InChIKeyCSNZLGAELDNRPC-UHFFFAOYSA-N
XLogP0.31
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.31
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?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate (CID 172744501) is 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate is 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?
The InChIKey is CSNZLGAELDNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O.H2O/c9-8(10,11)5-13-3-1-2-6(4-13)7(12)14;/h1,3-4H,2,5H2,(H2,12,14);1H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate?
1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carboxamide;hydrate has a molecular weight of 224.18 g/mol, XLogP of 0.31, 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 is sourced from PubChem (CID 172744501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).