9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one

C14H17F3N4O — CID 141206292

IUPAC9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C14H17F3N4O/c1-2-21-7-18-10-12(21)19-11(20-13(10)22)8-3-5-9(6-4-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,20,22)
InChIKeyYCLBRSZAQJDDIS-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.98
Rot. Bonds2

About 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one

9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one (PubChem CID 141206292) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
PubChem CID141206292
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C14H17F3N4O/c1-2-21-7-18-10-12(21)19-11(20-13(10)22)8-3-5-9(6-4-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,20,22)
InChIKeyYCLBRSZAQJDDIS-UHFFFAOYSA-N
XLogP2.98
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The IUPAC name of 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one (CID 141206292) is 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The canonical SMILES for 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one is CCn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21.
What is the InChIKey of 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The InChIKey is YCLBRSZAQJDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-2-21-7-18-10-12(21)19-11(20-13(10)22)8-3-5-9(6-4-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,20,22).
What are the key properties of 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one has a molecular weight of 314.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one is sourced from PubChem (CID 141206292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).