2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one

C11H11ClF2N4O — CID 155892089

IUPAC2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C11H11ClF2N4O/c12-9-15-5-7-8(17-9)18(10(19)16-7)6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H,16,19)
InChIKeyUTJYTKRTNDGGNM-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.52
Rot. Bonds1

About 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one

2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one (PubChem CID 155892089) has the molecular formula C11H11ClF2N4O and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one
PubChem CID155892089
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C11H11ClF2N4O/c12-9-15-5-7-8(17-9)18(10(19)16-7)6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H,16,19)
InChIKeyUTJYTKRTNDGGNM-UHFFFAOYSA-N
XLogP2.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one?
The IUPAC name of 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one (CID 155892089) is 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one is O=c1[nH]c2cnc(Cl)nc2n1C1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one?
The InChIKey is UTJYTKRTNDGGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O/c12-9-15-5-7-8(17-9)18(10(19)16-7)6-1-3-11(13,14)4-2-6/h5-6H,1-4H2,(H,16,19).
What are the key properties of 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one?
2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one has a molecular weight of 288.69 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(4,4-difluorocyclohexyl)-7H-purin-8-one is sourced from PubChem (CID 155892089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).