1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone

C15H16F4N2O — CID 162569427

IUPAC1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1ncc(C2=CCC(C)C(C(F)(F)F)C2(C)F)cn1
InChIInChI=1S/C15H16F4N2O/c1-8-4-5-11(14(3,16)12(8)15(17,18)19)10-6-20-13(9(2)22)21-7-10/h5-8,12H,4H2,1-3H3
InChIKeyKNHGEJYKFCCGFG-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.01
Rot. Bonds2

About 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone

1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone (PubChem CID 162569427) has the molecular formula C15H16F4N2O and a molecular weight of 316.30 g/mol. Its IUPAC name is 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone
PubChem CID162569427
Molecular FormulaC15H16F4N2O
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1ncc(C2=CCC(C)C(C(F)(F)F)C2(C)F)cn1
InChIInChI=1S/C15H16F4N2O/c1-8-4-5-11(14(3,16)12(8)15(17,18)19)10-6-20-13(9(2)22)21-7-10/h5-8,12H,4H2,1-3H3
InChIKeyKNHGEJYKFCCGFG-UHFFFAOYSA-N
XLogP4.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone with MolForge

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Related Compounds

2-[4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 68262308
1-(5-(3-(Trifluoromethyl)phenyl)pyrimidin-2-yl)ethanone
CID 86730172
1-[5-(5-Fluoro-2-methylphenyl)pyrimidin-2-yl]ethanone
CID 89479339
1-[5-(3-Fluoro-2-methylphenyl)pyrimidin-2-yl]ethanone
CID 89479395
1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethan-1-one
CID 89479586
1-[5-(4-Fluoro-2-methylphenyl)pyrimidin-2-yl]ethanone
CID 89479693
1-[5-[4-Fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethanone
CID 90451692
1-[5-[2-Fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethanone
CID 90451694
1-[5-[4-(Trifluoromethyl)phenyl]pyrimidin-2-yl]ethanone
CID 90451697
1-[5-[4-Fluoro-3-(fluoromethyl)phenyl]pyrimidin-2-yl]ethanone
CID 118123477
2-(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-5-propylpyrimidine
CID 121476179
1-[4-[2-(1,1-Difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone
CID 123275988

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone (CID 162569427) is 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone is CC(=O)c1ncc(C2=CCC(C)C(C(F)(F)F)C2(C)F)cn1.
What is the InChIKey of 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone?
The InChIKey is KNHGEJYKFCCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O/c1-8-4-5-11(14(3,16)12(8)15(17,18)19)10-6-20-13(9(2)22)21-7-10/h5-8,12H,4H2,1-3H3.
What are the key properties of 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone?
1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone has a molecular weight of 316.30 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 162569427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).