6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one

C10H12F3N3O — CID 90963891

IUPAC6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one
SMILESCCC(=O)C(CC(F)(F)F)Nc1ncccn1
InChIInChI=1S/C10H12F3N3O/c1-2-8(17)7(6-10(11,12)13)16-9-14-4-3-5-15-9/h3-5,7H,2,6H2,1H3,(H,14,15,16)
InChIKeyAOKVDERVFISWAC-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.19
Rot. Bonds5

About 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one

6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one (PubChem CID 90963891) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one
PubChem CID90963891
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one
SMILESCCC(=O)C(CC(F)(F)F)Nc1ncccn1
InChIInChI=1S/C10H12F3N3O/c1-2-8(17)7(6-10(11,12)13)16-9-14-4-3-5-15-9/h3-5,7H,2,6H2,1H3,(H,14,15,16)
InChIKeyAOKVDERVFISWAC-UHFFFAOYSA-N
XLogP2.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one (CID 90963891) is 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one is CCC(=O)C(CC(F)(F)F)Nc1ncccn1.
What is the InChIKey of 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one?
The InChIKey is AOKVDERVFISWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-2-8(17)7(6-10(11,12)13)16-9-14-4-3-5-15-9/h3-5,7H,2,6H2,1H3,(H,14,15,16).
What are the key properties of 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one?
6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one has a molecular weight of 247.22 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-(pyrimidin-2-ylamino)hexan-3-one is sourced from PubChem (CID 90963891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).