2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone

C13H16F2N2O2 — CID 114224653

IUPAC2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)CC2CCCC(F)(F)C2)ncn1
InChIInChI=1S/C13H16F2N2O2/c1-19-12-6-10(16-8-17-12)11(18)5-9-3-2-4-13(14,15)7-9/h6,8-9H,2-5,7H2,1H3
InChIKeyYJEPNKLEJQCXLQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.88
Rot. Bonds4

About 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone (PubChem CID 114224653) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone
PubChem CID114224653
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)CC2CCCC(F)(F)C2)ncn1
InChIInChI=1S/C13H16F2N2O2/c1-19-12-6-10(16-8-17-12)11(18)5-9-3-2-4-13(14,15)7-9/h6,8-9H,2-5,7H2,1H3
InChIKeyYJEPNKLEJQCXLQ-UHFFFAOYSA-N
XLogP2.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-Ethoxypyrimidin-4-yl)-(2-fluorophenyl)methanone
CID 71158294
2,2-Difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 172563172
1-[6-(2,2,2-Trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 172563329
cyclopropyl-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methanone
CID 178036065
1-(2,6-Dimethoxypyrimidin-4-yl)-2,2-dimethylpropan-1-one
CID 21786982
(5-Fluoro-2-methylphenyl)-(6-methoxypyrimidin-4-yl)methanone
CID 102949892
2-(4-Fluoro-2-methylphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949923
2-(3,5-Difluorophenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949931
2-(4-Fluorophenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949932
(4-Fluorophenyl)-(6-methoxypyrimidin-4-yl)methanone
CID 102949933
2-(3-Fluorophenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949940
1-(6-Methoxypyrimidin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102949943

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone (CID 114224653) is 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone is COc1cc(C(=O)CC2CCCC(F)(F)C2)ncn1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The InChIKey is YJEPNKLEJQCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-19-12-6-10(16-8-17-12)11(18)5-9-3-2-4-13(14,15)7-9/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone has a molecular weight of 270.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(6-methoxypyrimidin-4-yl)ethanone is sourced from PubChem (CID 114224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).