6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one

C9H11ClF2N2O — CID 114584931

IUPAC6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC(F)F
InChIInChI=1S/C9H11ClF2N2O/c1-5(2)9-13-6(10)3-8(15)14(9)4-7(11)12/h3,5,7H,4H2,1-2H3
InChIKeyWXTMDAXXZDQVDQ-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.29
Rot. Bonds3

About 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584931) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114584931
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC(F)F
InChIInChI=1S/C9H11ClF2N2O/c1-5(2)9-13-6(10)3-8(15)14(9)4-7(11)12/h3,5,7H,4H2,1-2H3
InChIKeyWXTMDAXXZDQVDQ-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129197984
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705733
6-Chloro-2-cyclopropyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604553
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 113604616
6-Chloro-2-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 113604634
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 113867398
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-ethylpyrimidin-4-one
CID 114224999
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114225000
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114581628

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one (CID 114584931) is 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CC(F)F.
What is the InChIKey of 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is WXTMDAXXZDQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-5(2)9-13-6(10)3-8(15)14(9)4-7(11)12/h3,5,7H,4H2,1-2H3.
What are the key properties of 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 236.65 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).