ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide

C8H12F3N3O — CID 155585859

IUPACethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC.NC(=O)c1ccnc(C(F)(F)F)n1.[H][H]
InChIInChI=1S/C6H4F3N3O.C2H6.H2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;1-2;/h1-2H,(H2,10,13);1-2H3;1H
InChIKeyIPLNRXFFJQOWDX-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.87
Rot. Bonds1

About ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide

ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 155585859) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Nameethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID155585859
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Nameethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCC.NC(=O)c1ccnc(C(F)(F)F)n1.[H][H]
InChIInChI=1S/C6H4F3N3O.C2H6.H2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;1-2;/h1-2H,(H2,10,13);1-2H3;1H
InChIKeyIPLNRXFFJQOWDX-UHFFFAOYSA-N
XLogP1.87
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 155585859) is ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide is CC.NC(=O)c1ccnc(C(F)(F)F)n1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is IPLNRXFFJQOWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O.C2H6.H2/c7-6(8,9)5-11-2-1-3(12-5)4(10)13;1-2;/h1-2H,(H2,10,13);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide?
ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 223.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).