N-(trifluoromethyl)pyrimidine-2-carboxamide

C6H4F3N3O — CID 118023701

IUPACN-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC(F)(F)F)c1ncccn1
InChIInChI=1S/C6H4F3N3O/c7-6(8,9)12-5(13)4-10-2-1-3-11-4/h1-3H,(H,12,13)
InChIKeyAFFXTRLITSJKDK-UHFFFAOYSA-N
MW191.11 g/mol
LogP0.73
Rot. Bonds1

About N-(trifluoromethyl)pyrimidine-2-carboxamide

N-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 118023701) has the molecular formula C6H4F3N3O and a molecular weight of 191.11 g/mol. Its IUPAC name is N-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID118023701
Molecular FormulaC6H4F3N3O
Molecular Weight191.11 g/mol
Exact Mass191.03
IUPAC NameN-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC(F)(F)F)c1ncccn1
InChIInChI=1S/C6H4F3N3O/c7-6(8,9)12-5(13)4-10-2-1-3-11-4/h1-3H,(H,12,13)
InChIKeyAFFXTRLITSJKDK-UHFFFAOYSA-N
XLogP0.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-(trifluoromethyl)pyrimidine-2-carboxamide (CID 118023701) is N-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(trifluoromethyl)pyrimidine-2-carboxamide is O=C(NC(F)(F)F)c1ncccn1.
What is the InChIKey of N-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is AFFXTRLITSJKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O/c7-6(8,9)12-5(13)4-10-2-1-3-11-4/h1-3H,(H,12,13).
What are the key properties of N-(trifluoromethyl)pyrimidine-2-carboxamide?
N-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 191.11 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 118023701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).