1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one

C14H19F3N2O — CID 20585688

IUPAC1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C14H19F3N2O/c1-12(2,3)9-8(10(20)13(4,5)6)7-18-11(19-9)14(15,16)17/h7H,1-6H3
InChIKeyAAEFFRIIJOWTNQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.02
Rot. Bonds1

About 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one

1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 20585688) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID20585688
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cnc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C14H19F3N2O/c1-12(2,3)9-8(10(20)13(4,5)6)7-18-11(19-9)14(15,16)17/h7H,1-6H3
InChIKeyAAEFFRIIJOWTNQ-UHFFFAOYSA-N
XLogP4.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-Methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone
CID 667141
5-Acetyl-2,4-dimethylpyrimidine
CID 91947
2,2,2-Trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 15783751
N-[(2S)-3,3-dimethylbutan-2-yl]-4-ethyl-2-methylpyrimidine-5-carboxamide
CID 97607609
Azocan-1-yl-(4-ethyl-2-methylpyrimidin-5-yl)methanone
CID 132283458
1-[4-[Chloro(difluoro)methyl]pyrimidin-5-yl]-2,2-dimethylpropan-1-one
CID 19074092
5-Acetyl-4-trifluoromethylpyrimidine
CID 19074100
[4-[Chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone
CID 19074108
(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione
CID 19702787
(4-Methylpyrimidin-5-yl)-[4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 19702790
1-(2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 22097450
5-Isopropylcarbonyl-4-trifluoromethylpyrimidine
CID 22648741

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one (CID 20585688) is 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cnc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AAEFFRIIJOWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-12(2,3)9-8(10(20)13(4,5)6)7-18-11(19-9)14(15,16)17/h7H,1-6H3.
What are the key properties of 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one?
1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 288.31 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(trifluoromethyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 20585688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).