4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane

C12H15ClF4N2O — CID 176690980

IUPAC4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
SMILESCc1nc(Cl)c(F)c(=O)[nH]1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C7H11F3.C5H4ClFN2O/c8-7(9,10)6-4-2-1-3-5-6;1-2-8-4(6)3(7)5(10)9-2/h6H,1-5H2;1H3,(H,8,9,10)
InChIKeyPMWOBAWQZMZICL-UHFFFAOYSA-N
MW314.71 g/mol
LogP4.00
Rot. Bonds

About 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane

4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane (PubChem CID 176690980) has the molecular formula C12H15ClF4N2O and a molecular weight of 314.71 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
PubChem CID176690980
Molecular FormulaC12H15ClF4N2O
Molecular Weight314.71 g/mol
Exact Mass314.08
IUPAC Name4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
SMILESCc1nc(Cl)c(F)c(=O)[nH]1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C7H11F3.C5H4ClFN2O/c8-7(9,10)6-4-2-1-3-5-6;1-2-8-4(6)3(7)5(10)9-2/h6H,1-5H2;1H3,(H,8,9,10)
InChIKeyPMWOBAWQZMZICL-UHFFFAOYSA-N
XLogP4.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;5-fluoro-2,4-dimethyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
CID 176690760
2-methyl-4-trimethylstannyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
CID 176690941
4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one
CID 137010975

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane?
The IUPAC name of 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane (CID 176690980) is 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane.
What is the SMILES notation for 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane?
The canonical SMILES for 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane is Cc1nc(Cl)c(F)c(=O)[nH]1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane?
The InChIKey is PMWOBAWQZMZICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3.C5H4ClFN2O/c8-7(9,10)6-4-2-1-3-5-6;1-2-8-4(6)3(7)5(10)9-2/h6H,1-5H2;1H3,(H,8,9,10).
What are the key properties of 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane?
4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane has a molecular weight of 314.71 g/mol, XLogP of 4.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane is sourced from PubChem (CID 176690980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).