2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid

C7H6F3N3O2 — CID 175863815

IUPAC2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CN1C=CC=NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N3.C2HF3O2/c6-4-8-3-1-2-7-5-8;3-2(4,5)1(6)7/h1-3H,5H2;(H,6,7)
InChIKeyPZQIPJIPMBDJHE-UHFFFAOYSA-N
MW221.14 g/mol
LogP0.96
Rot. Bonds

About 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid

2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175863815) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175863815
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CN1C=CC=NC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H5N3.C2HF3O2/c6-4-8-3-1-2-7-5-8;3-2(4,5)1(6)7/h1-3H,5H2;(H,6,7)
InChIKeyPZQIPJIPMBDJHE-UHFFFAOYSA-N
XLogP0.96
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 175863815) is 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid is N#CN1C=CC=NC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PZQIPJIPMBDJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3.C2HF3O2/c6-4-8-3-1-2-7-5-8;3-2(4,5)1(6)7/h1-3H,5H2;(H,6,7).
What are the key properties of 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid?
2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 221.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175863815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).