bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide

C10H6F9N3O5 — CID 162319391

IUPACbis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(C(F)(F)F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H4F3N3O.2C2HF3O2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;2*3-2(4,5)1(6)7/h1-2H,(H2,10,13);2*(H,6,7)
InChIKeyBWRWPRWNZZXBJO-UHFFFAOYSA-N
MW419.16 g/mol
LogP1.86
Rot. Bonds1

About bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide

bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 162319391) has the molecular formula C10H6F9N3O5 and a molecular weight of 419.16 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID162319391
Molecular FormulaC10H6F9N3O5
Molecular Weight419.16 g/mol
Exact Mass419.02
IUPAC Namebis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(C(F)(F)F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H4F3N3O.2C2HF3O2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;2*3-2(4,5)1(6)7/h1-2H,(H2,10,13);2*(H,6,7)
InChIKeyBWRWPRWNZZXBJO-UHFFFAOYSA-N
XLogP1.86
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 162319391) is bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide is NC(=O)c1ccnc(C(F)(F)F)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is BWRWPRWNZZXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O.2C2HF3O2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;2*3-2(4,5)1(6)7/h1-2H,(H2,10,13);2*(H,6,7).
What are the key properties of bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide?
bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 419.16 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 162319391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).