3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile

C9H8F3N3O — CID 103368108

IUPAC3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile
SMILESCc1cc(=O)n(CC(C#N)C(F)(F)F)cn1
InChIInChI=1S/C9H8F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,4H2,1H3
InChIKeyMMIKQCALSRMNSD-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.25
Rot. Bonds2

About 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile (PubChem CID 103368108) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile
PubChem CID103368108
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile
SMILESCc1cc(=O)n(CC(C#N)C(F)(F)F)cn1
InChIInChI=1S/C9H8F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,4H2,1H3
InChIKeyMMIKQCALSRMNSD-UHFFFAOYSA-N
XLogP1.25
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile (CID 103368108) is 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile is Cc1cc(=O)n(CC(C#N)C(F)(F)F)cn1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile?
The InChIKey is MMIKQCALSRMNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,4H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile has a molecular weight of 231.18 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).