3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one

C11H14F2N2O — CID 126794018

IUPAC3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCC(F)(F)CC1
InChIInChI=1S/C11H14F2N2O/c12-11(13)4-1-9(2-5-11)7-15-8-14-6-3-10(15)16/h3,6,8-9H,1-2,4-5,7H2
InChIKeyHRIIHAAXCOHUNB-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.07
Rot. Bonds2

About 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one

3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one (PubChem CID 126794018) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one
PubChem CID126794018
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCC(F)(F)CC1
InChIInChI=1S/C11H14F2N2O/c12-11(13)4-1-9(2-5-11)7-15-8-14-6-3-10(15)16/h3,6,8-9H,1-2,4-5,7H2
InChIKeyHRIIHAAXCOHUNB-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one (CID 126794018) is 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one is O=c1ccncn1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one?
The InChIKey is HRIIHAAXCOHUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c12-11(13)4-1-9(2-5-11)7-15-8-14-6-3-10(15)16/h3,6,8-9H,1-2,4-5,7H2.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one?
3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one has a molecular weight of 228.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 126794018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).